2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide

C31H30N4O7 — CID 18354910

IUPAC2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(COc2cc(C)ccc2N(C)C(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3N)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O7/c1-19-8-15-25(28(16-19)42-18-20-9-12-22(40-3)13-10-20)34(2)31(37)21-11-14-24(27(17-21)41-4)33-30(36)23-6-5-7-26(29(23)32)35(38)39/h5-17H,18,32H2,1-4H3,(H,33,36)
InChIKeyCYJSAZXFGBRFLK-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.61
Rot. Bonds10

About 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide

2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 18354910) has the molecular formula C31H30N4O7 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide
PubChem CID18354910
Molecular FormulaC31H30N4O7
Molecular Weight570.60 g/mol
Exact Mass570.21
IUPAC Name2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(COc2cc(C)ccc2N(C)C(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3N)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O7/c1-19-8-15-25(28(16-19)42-18-20-9-12-22(40-3)13-10-20)34(2)31(37)21-11-14-24(27(17-21)41-4)33-30(36)23-6-5-7-26(29(23)32)35(38)39/h5-17H,18,32H2,1-4H3,(H,33,36)
InChIKeyCYJSAZXFGBRFLK-UHFFFAOYSA-N
XLogP5.61
TPSA146.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-3-methoxy-N-methylbenzamide
CID 18791450
N-(4-chloro-2-phenylmethoxyphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22010907
4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
CID 23226388
2-amino-3-methoxy-N-methyl-N-[4-methyl-2-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]benzamide
CID 172838692
N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
CID 18354797
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22011026
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide
CID 18354873
N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide
CID 126188400

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide (CID 18354910) is 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide is COc1ccc(COc2cc(C)ccc2N(C)C(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3N)c(OC)c2)cc1.
What is the InChIKey of 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is CYJSAZXFGBRFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O7/c1-19-8-15-25(28(16-19)42-18-20-9-12-22(40-3)13-10-20)34(2)31(37)21-11-14-24(27(17-21)41-4)33-30(36)23-6-5-7-26(29(23)32)35(38)39/h5-17H,18,32H2,1-4H3,(H,33,36).
What are the key properties of 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide?
2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 570.60 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-methoxy-4-[[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 18354910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).