N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide

C31H35N3O6 — CID 122437293

IUPACN-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide
SMILESCOc1ccc(N(C(=O)c2cc(C)ccc2C)C(C(N)=O)(c2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1OC
InChIInChI=1S/C31H35N3O6/c1-20-10-11-21(2)26(18-20)29(35)33(25-16-17-27(39-3)28(19-25)40-4)31(30(32)36,22-8-6-5-7-9-22)23-12-14-24(15-13-23)34(37)38/h10-19,22H,5-9H2,1-4H3,(H2,32,36)
InChIKeyUQRNYYFVZTYOSP-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.84
Rot. Bonds9

About N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide

N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide (PubChem CID 122437293) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide
PubChem CID122437293
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC NameN-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide
SMILESCOc1ccc(N(C(=O)c2cc(C)ccc2C)C(C(N)=O)(c2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1OC
InChIInChI=1S/C31H35N3O6/c1-20-10-11-21(2)26(18-20)29(35)33(25-16-17-27(39-3)28(19-25)40-4)31(30(32)36,22-8-6-5-7-9-22)23-12-14-24(15-13-23)34(37)38/h10-19,22H,5-9H2,1-4H3,(H2,32,36)
InChIKeyUQRNYYFVZTYOSP-UHFFFAOYSA-N
XLogP5.84
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
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

N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-4-chloro-N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
CID 122437320
N-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 21156803
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
N-(2-methoxy-5-nitrophenyl)-2,5-dimethylbenzamide
CID 92556710
N-(3-aminopropyl)-N-cyclopentyl-2-methoxy-5-methylbenzamide
CID 62504725
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
CID 44721649
2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
CID 60826876
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylbenzamide
CID 6494950
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
2-methoxy-N,5-dimethylbenzohydrazide
CID 116845575

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide?
The IUPAC name of N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide (CID 122437293) is N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide.
What is the SMILES notation for N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide?
The canonical SMILES for N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide is COc1ccc(N(C(=O)c2cc(C)ccc2C)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]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide?
The InChIKey is UQRNYYFVZTYOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-20-10-11-21(2)26(18-20)29(35)33(25-16-17-27(39-3)28(19-25)40-4)31(30(32)36,22-8-6-5-7-9-22)23-12-14-24(15-13-23)34(37)38/h10-19,22H,5-9H2,1-4H3,(H2,32,36).
What are the key properties of N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide?
N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide has a molecular weight of 545.64 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-cyclohexyl-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-2,5-dimethylbenzamide is sourced from PubChem (CID 122437293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).