3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one — IUPAC name, SMILES, InChIKey & properties

Name: 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one

3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one (PubChem CID 158594079) has the molecular formula C86H107BrClF2N13O20 and a molecular weight of 1796.23 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one.

Molecular Properties

Compound Name	3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one
PubChem CID	158594079
Molecular Formula	C86H107BrClF2N13O20
Molecular Weight	1796.23 g/mol
Exact Mass	1793.66
IUPAC Name	3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one
SMILES	CCC(C)(Br)c1ccc([N+](=O)[O-])cc1.CCC(C)c1ccc([N+](=O)[O-])cc1.CCCCNC.CCCc1ccc([N+](=O)[O-])cc1.CCO.CN1CCN(C)C(C)(c2ccc(N)cc2)C1=O.CN1CCN(C)C(C)(c2ccc([N+](=O)[O-])cc2)C1=O.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=C=O.O=C=O.O=C=O
InChI	InChI=1S/C21H16ClF2N3O3.C13H17N3O3.C13H19N3O.C10H12BrNO2.C10H13NO2.C9H11NO2.C5H13N.C2H6O.3CO2/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-13(12(17)14(2)8-9-15(13)3)10-4-6-11(7-5-10)16(18)19;1-13(10-4-6-11(14)7-5-10)12(17)15(2)8-9-16(13)3;1-3-10(2,11)8-4-6-9(7-5-8)12(13)14;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-4-5-6-2;1-2-3;3*2-1-3/h3-8H,9-10H2,1-2H3;4-7H,8-9H2,1-3H3;4-7H,8-9,14H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;4-7H,2-3H2,1H3;6H,3-5H2,1-2H3;3H,2H2,1H3;;;
InChIKey	HUUMYDVTLSVGLH-UHFFFAOYSA-N
XLogP	14.87
TPSA	444.91 Å²
H-Bond Donors	3
H-Bond Acceptors	26
Rotatable Bonds	20
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.23
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one?

The IUPAC name of 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one (CID 158594079) is 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one.

What is the SMILES notation for 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one?

The canonical SMILES for 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one is CCC(C)(Br)c1ccc([N+](=O)[O-])cc1.CCC(C)c1ccc([N+](=O)[O-])cc1.CCCCNC.CCCc1ccc([N+](=O)[O-])cc1.CCO.CN1CCN(C)C(C)(c2ccc(N)cc2)C1=O.CN1CCN(C)C(C)(c2ccc([N+](=O)[O-])cc2)C1=O.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one?

The InChIKey is HUUMYDVTLSVGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3.C13H17N3O3.C13H19N3O.C10H12BrNO2.C10H13NO2.C9H11NO2.C5H13N.C2H6O.3CO2/c1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-13(12(17)14(2)8-9-15(13)3)10-4-6-11(7-5-10)16(18)19;1-13(10-4-6-11(14)7-5-10)12(17)15(2)8-9-16(13)3;1-3-10(2,11)8-4-6-9(7-5-8)12(13)14;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-4-5-6-2;1-2-3;3*2-1-3/h3-8H,9-10H2,1-2H3;4-7H,8-9H2,1-3H3;4-7H,8-9,14H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;4-7H,2-3H2,1H3;6H,3-5H2,1-2H3;3H,2H2,1H3;;;.

What are the key properties of 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one?

Where does this data come from?

All data for 3-(4-aminophenyl)-1,3,4-trimethylpiperazin-2-one;1-(2-bromobutan-2-yl)-4-nitrobenzene;1-butan-2-yl-4-nitrobenzene;tris(carbon dioxide);4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethanol;N-methylbutan-1-amine;1-nitro-4-propylbenzene;1,3,4-trimethyl-3-(4-nitrophenyl)piperazin-2-one is sourced from PubChem (CID 158594079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).