3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride

C32H33ClN4O6 — CID 140650207

IUPAC3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
SMILESCOc1cc(C(N)=O)c(/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)c(OC)c1OC.Cl
InChIInChI=1S/C32H32N4O6.ClH/c1-19-10-13-22(35-30(33)27-24(31(34)37)17-26(39-2)28(40-3)29(27)41-4)16-25(19)36-32(38)21-11-14-23(15-12-21)42-18-20-8-6-5-7-9-20;/h5-17H,18H2,1-4H3,(H2,33,35)(H2,34,37)(H,36,38);1H
InChIKeyLZZJJBSZKLKGHH-UHFFFAOYSA-N
MW605.09 g/mol
LogP5.41
Rot. Bonds11

About 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride

3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride (PubChem CID 140650207) has the molecular formula C32H33ClN4O6 and a molecular weight of 605.09 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
PubChem CID140650207
Molecular FormulaC32H33ClN4O6
Molecular Weight605.09 g/mol
Exact Mass604.21
IUPAC Name3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
SMILESCOc1cc(C(N)=O)c(/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)c(OC)c1OC.Cl
InChIInChI=1S/C32H32N4O6.ClH/c1-19-10-13-22(35-30(33)27-24(31(34)37)17-26(39-2)28(40-3)29(27)41-4)16-25(19)36-32(38)21-11-14-23(15-12-21)42-18-20-8-6-5-7-9-20;/h5-17H,18H2,1-4H3,(H2,33,35)(H2,34,37)(H,36,38);1H
InChIKeyLZZJJBSZKLKGHH-UHFFFAOYSA-N
XLogP5.41
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 55.41
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-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
CID 136510943
2-[N'-(3-benzamidophenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 140659533
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
2-[[4-(phenoxymethyl)benzoyl]amino]benzamide
CID 924413
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
N-(5-carbamoyl-2,4-difluorophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 56570661
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
CID 4053442
3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
CID 136511068
N-[2-(butanoylamino)phenyl]-4-phenylmethoxybenzamide
CID 2996611
methyl 2-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 56576232
3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
CID 136511069

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
The IUPAC name of 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride (CID 140650207) is 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride.
What is the SMILES notation for 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
The canonical SMILES for 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride is COc1cc(C(N)=O)c(/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(OCc4ccccc4)cc3)c2)c(OC)c1OC.Cl.
What is the InChIKey of 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
The InChIKey is LZZJJBSZKLKGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6.ClH/c1-19-10-13-22(35-30(33)27-24(31(34)37)17-26(39-2)28(40-3)29(27)41-4)16-25(19)36-32(38)21-11-14-23(15-12-21)42-18-20-8-6-5-7-9-20;/h5-17H,18H2,1-4H3,(H2,33,35)(H2,34,37)(H,36,38);1H.
What are the key properties of 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride?
3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride has a molecular weight of 605.09 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride is sourced from PubChem (CID 140650207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).