(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone

C20H23N3O5 — CID 33078343

IUPAC(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIInChI=1S/C20H23N3O5/c1-27-18-7-6-16(13-19(18)28-2)20(24)22-10-8-21(9-11-22)14-15-4-3-5-17(12-15)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeySABXRQAFGLDLAF-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.57
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 33078343) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID33078343
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIInChI=1S/C20H23N3O5/c1-27-18-7-6-16(13-19(18)28-2)20(24)22-10-8-21(9-11-22)14-15-4-3-5-17(12-15)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeySABXRQAFGLDLAF-UHFFFAOYSA-N
XLogP2.57
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3,4-dimethoxyphenyl)-[4-[(3-propan-2-yloxyphenyl)methyl]piperazin-1-yl]methanone
CID 55832003
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1012703
1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 48733231
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105975

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 33078343) is (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is SABXRQAFGLDLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-27-18-7-6-16(13-19(18)28-2)20(24)22-10-8-21(9-11-22)14-15-4-3-5-17(12-15)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 385.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 33078343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).