N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide

C29H29ClN4O8 — CID 122437320

IUPACN-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C(N)=O)(c2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1OC
InChIInChI=1S/C29H29ClN4O8/c1-41-25-15-13-22(17-26(25)42-2)32(27(35)23-14-10-20(30)16-24(23)34(39)40)29(28(31)36,18-6-4-3-5-7-18)19-8-11-21(12-9-19)33(37)38/h8-18H,3-7H2,1-2H3,(H2,31,36)
InChIKeyAILGEDMTXYQUFK-UHFFFAOYSA-N
MW597.02 g/mol
LogP5.78
Rot. Bonds10

About N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide

N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide (PubChem CID 122437320) has the molecular formula C29H29ClN4O8 and a molecular weight of 597.02 g/mol. Its IUPAC name is N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
PubChem CID122437320
Molecular FormulaC29H29ClN4O8
Molecular Weight597.02 g/mol
Exact Mass596.17
IUPAC NameN-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C(N)=O)(c2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1OC
InChIInChI=1S/C29H29ClN4O8/c1-41-25-15-13-22(17-26(25)42-2)32(27(35)23-14-10-20(30)16-24(23)34(39)40)29(28(31)36,18-6-4-3-5-7-18)19-8-11-21(12-9-19)33(37)38/h8-18H,3-7H2,1-2H3,(H2,31,36)
InChIKeyAILGEDMTXYQUFK-UHFFFAOYSA-N
XLogP5.78
TPSA168.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The IUPAC name of N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide (CID 122437320) is N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide.
What is the SMILES notation for N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The canonical SMILES for N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide is COc1ccc(N(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C(N)=O)(c2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1OC.
What is the InChIKey of N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
The InChIKey is AILGEDMTXYQUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O8/c1-41-25-15-13-22(17-26(25)42-2)32(27(35)23-14-10-20(30)16-24(23)34(39)40)29(28(31)36,18-6-4-3-5-7-18)19-8-11-21(12-9-19)33(37)38/h8-18H,3-7H2,1-2H3,(H2,31,36).
What are the key properties of N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide?
N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide has a molecular weight of 597.02 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide is sourced from PubChem (CID 122437320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).