3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride

C32H33ClN4O6 — CID 136510943

IUPAC3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
SMILESCOc1cc(C(=O)N/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C32H32N4O6.ClH/c1-20-10-13-24(34-32(33)36-31(38)23-16-27(39-2)29(41-4)28(17-23)40-3)18-26(20)35-30(37)22-11-14-25(15-12-22)42-19-21-8-6-5-7-9-21;/h5-18H,19H2,1-4H3,(H,35,37)(H3,33,34,36,38);1H
InChIKeyVBTUEERWDXKKAP-UHFFFAOYSA-N
MW605.09 g/mol
LogP5.65
Rot. Bonds10

About 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride

3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride (PubChem CID 136510943) has the molecular formula C32H33ClN4O6 and a molecular weight of 605.09 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
PubChem CID136510943
Molecular FormulaC32H33ClN4O6
Molecular Weight605.09 g/mol
Exact Mass604.21
IUPAC Name3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
SMILESCOc1cc(C(=O)N/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C32H32N4O6.ClH/c1-20-10-13-24(34-32(33)36-31(38)23-16-27(39-2)29(41-4)28(17-23)40-3)18-26(20)35-30(37)22-11-14-25(15-12-22)42-19-21-8-6-5-7-9-21;/h5-18H,19H2,1-4H3,(H,35,37)(H3,33,34,36,38);1H
InChIKeyVBTUEERWDXKKAP-UHFFFAOYSA-N
XLogP5.65
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
CID 140650207
3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
CID 136511068
3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
CID 136511069
methyl 3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-4-methylbenzoate
CID 16567479
[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
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
N-(2-fluoro-5-methylphenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9455251
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-phenylmethoxybenzamide
CID 5140341
N-[N'-(3-hydroxy-4-methoxyphenyl)carbamimidoyl]benzamide
CID 142011793

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
The IUPAC name of 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride (CID 136510943) is 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride.
What is the SMILES notation for 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
The canonical SMILES for 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride is COc1cc(C(=O)N/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)cc(OC)c1OC.Cl.
What is the InChIKey of 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
The InChIKey is VBTUEERWDXKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6.ClH/c1-20-10-13-24(34-32(33)36-31(38)23-16-27(39-2)29(41-4)28(17-23)40-3)18-26(20)35-30(37)22-11-14-25(15-12-22)42-19-21-8-6-5-7-9-21;/h5-18H,19H2,1-4H3,(H,35,37)(H3,33,34,36,38);1H.
What are the key properties of 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride has a molecular weight of 605.09 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride is sourced from PubChem (CID 136510943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).