N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide

C32H33N3O7 — CID 58930440

IUPACN-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide
SMILESCOc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)c(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H33N3O7/c1-38-26-16-22(30(36)21-14-28(40-3)31(42-5)29(15-21)41-4)25(17-27(26)39-2)34-18-19-10-12-20(13-11-19)32(37)35-24-9-7-6-8-23(24)33/h6-17,34H,18,33H2,1-5H3,(H,35,37)
InChIKeyJNLRQHICSVTTCY-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.41
Rot. Bonds12

About N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide

N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide (PubChem CID 58930440) has the molecular formula C32H33N3O7 and a molecular weight of 571.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide
PubChem CID58930440
Molecular FormulaC32H33N3O7
Molecular Weight571.63 g/mol
Exact Mass571.23
IUPAC NameN-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide
SMILESCOc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)c(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H33N3O7/c1-38-26-16-22(30(36)21-14-28(40-3)31(42-5)29(15-21)41-4)25(17-27(26)39-2)34-18-19-10-12-20(13-11-19)32(37)35-24-9-7-6-8-23(24)33/h6-17,34H,18,33H2,1-5H3,(H,35,37)
InChIKeyJNLRQHICSVTTCY-UHFFFAOYSA-N
XLogP5.41
TPSA130.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide (CID 58930440) is N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide is COc1cc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)c(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide?
The InChIKey is JNLRQHICSVTTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O7/c1-38-26-16-22(30(36)21-14-28(40-3)31(42-5)29(15-21)41-4)25(17-27(26)39-2)34-18-19-10-12-20(13-11-19)32(37)35-24-9-7-6-8-23(24)33/h6-17,34H,18,33H2,1-5H3,(H,35,37).
What are the key properties of N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide?
N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide has a molecular weight of 571.63 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4,5-dimethoxy-2-(3,4,5-trimethoxybenzoyl)anilino]methyl]benzamide is sourced from PubChem (CID 58930440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).