[N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate

C38H42N4O7 — CID 140650192

IUPAC[N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
SMILESCOc1cc(C(=O)NC=NC(=O)ON(c2ccc(C)c(NC(=O)c3ccc(CCc4ccccc4)cc3)c2)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C38H42N4O7/c1-25-13-20-30(23-31(25)41-36(44)28-18-16-27(17-19-28)15-14-26-11-9-8-10-12-26)42(38(2,3)4)49-37(45)40-24-39-35(43)29-21-32(46-5)34(48-7)33(22-29)47-6/h8-13,16-24H,14-15H2,1-7H3,(H,41,44)(H,39,40,43,45)
InChIKeyUCXPIKWARUNAGP-UHFFFAOYSA-N
MW666.78 g/mol
LogP7.17
Rot. Bonds12

About [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate

[N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate (PubChem CID 140650192) has the molecular formula C38H42N4O7 and a molecular weight of 666.78 g/mol. Its IUPAC name is [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate.

Molecular Properties

Compound Name[N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
PubChem CID140650192
Molecular FormulaC38H42N4O7
Molecular Weight666.78 g/mol
Exact Mass666.31
IUPAC Name[N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
SMILESCOc1cc(C(=O)NC=NC(=O)ON(c2ccc(C)c(NC(=O)c3ccc(CCc4ccccc4)cc3)c2)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C38H42N4O7/c1-25-13-20-30(23-31(25)41-36(44)28-18-16-27(17-19-28)15-14-26-11-9-8-10-12-26)42(38(2,3)4)49-37(45)40-24-39-35(43)29-21-32(46-5)34(48-7)33(22-29)47-6/h8-13,16-24H,14-15H2,1-7H3,(H,41,44)(H,39,40,43,45)
InChIKeyUCXPIKWARUNAGP-UHFFFAOYSA-N
XLogP7.17
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
CID 140650208
tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate
CID 137099681
methyl 3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-4-methylbenzoate
CID 16567479
3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
CID 136510943
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
4-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 45428834
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
3,4,5-trimethoxy-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110361706
N-(2-fluoro-5-methylphenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9455251
N-[(E)-3-(5-chloro-2-methylanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 46497095
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
CID 4001036

Frequently Asked Questions

What is the IUPAC name of [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
The IUPAC name of [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate (CID 140650192) is [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate.
What is the SMILES notation for [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
The canonical SMILES for [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate is COc1cc(C(=O)NC=NC(=O)ON(c2ccc(C)c(NC(=O)c3ccc(CCc4ccccc4)cc3)c2)C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
The InChIKey is UCXPIKWARUNAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O7/c1-25-13-20-30(23-31(25)41-36(44)28-18-16-27(17-19-28)15-14-26-11-9-8-10-12-26)42(38(2,3)4)49-37(45)40-24-39-35(43)29-21-32(46-5)34(48-7)33(22-29)47-6/h8-13,16-24H,14-15H2,1-7H3,(H,41,44)(H,39,40,43,45).
What are the key properties of [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
[N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate has a molecular weight of 666.78 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-tert-butyl-4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate is sourced from PubChem (CID 140650192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).