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

C37H40N4O8 — CID 140650208

IUPAC[N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
SMILESCOc1cc(C(=O)NC=NC(=O)ON(c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C37H40N4O8/c1-24-13-16-28(21-30(24)40-35(43)26-14-17-29(18-15-26)48-22-25-11-9-8-10-12-25)41(37(2,3)4)49-36(44)39-23-38-34(42)27-19-31(45-5)33(47-7)32(20-27)46-6/h8-21,23H,22H2,1-7H3,(H,40,43)(H,38,39,42,44)
InChIKeyXCKMRIIEGNCERR-UHFFFAOYSA-N
MW668.75 g/mol
LogP6.97
Rot. Bonds12

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

[N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate (PubChem CID 140650208) has the molecular formula C37H40N4O8 and a molecular weight of 668.75 g/mol. Its IUPAC name is [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate.

Molecular Properties

Compound Name[N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
PubChem CID140650208
Molecular FormulaC37H40N4O8
Molecular Weight668.75 g/mol
Exact Mass668.28
IUPAC Name[N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
SMILESCOc1cc(C(=O)NC=NC(=O)ON(c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C37H40N4O8/c1-24-13-16-28(21-30(24)40-35(43)26-14-17-29(18-15-26)48-22-25-11-9-8-10-12-25)41(37(2,3)4)49-36(44)39-23-38-34(42)27-19-31(45-5)33(47-7)32(20-27)46-6/h8-21,23H,22H2,1-7H3,(H,40,43)(H,38,39,42,44)
InChIKeyXCKMRIIEGNCERR-UHFFFAOYSA-N
XLogP6.97
TPSA137.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-phenylethyl)benzoyl]amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate
CID 140650192
3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
CID 136510943
methyl 3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-4-methylbenzoate
CID 16567479
3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
CID 140650207
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
N-(2-fluoro-5-methylphenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9455251
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-phenylmethoxybenzamide
CID 5140341
4-[(4-tert-butylphenoxy)methyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961623
tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate
CID 137099681
N-(5-chloro-2-methylphenyl)-4-[(4-methylphenoxy)methyl]benzamide
CID 4008136
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
CID 4053442

Frequently Asked Questions

What is the IUPAC name of [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
The IUPAC name of [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate (CID 140650208) is [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate.
What is the SMILES notation for [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
The canonical SMILES for [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate is COc1cc(C(=O)NC=NC(=O)ON(c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
The InChIKey is XCKMRIIEGNCERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O8/c1-24-13-16-28(21-30(24)40-35(43)26-14-17-29(18-15-26)48-22-25-11-9-8-10-12-25)41(37(2,3)4)49-36(44)39-23-38-34(42)27-19-31(45-5)33(47-7)32(20-27)46-6/h8-21,23H,22H2,1-7H3,(H,40,43)(H,38,39,42,44).
What are the key properties of [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate?
[N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate has a molecular weight of 668.75 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N-tert-butyl-4-methyl-3-[(4-phenylmethoxybenzoyl)amino]anilino] N-[[(3,4,5-trimethoxybenzoyl)amino]methylidene]carbamate is sourced from PubChem (CID 140650208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).