3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide

C34H34N4O3 — CID 136511068

IUPAC3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
SMILESCOc1cc(C(=O)N/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(/C=C/Cc4ccccc4)cc3)c2)cc(C)c1C
InChIInChI=1S/C34H34N4O3/c1-22-13-18-29(36-34(35)38-33(40)28-19-23(2)24(3)31(20-28)41-4)21-30(22)37-32(39)27-16-14-26(15-17-27)12-8-11-25-9-6-5-7-10-25/h5-10,12-21H,11H2,1-4H3,(H,37,39)(H3,35,36,38,40)/b12-8+
InChIKeyZYFGYHIGOOUBQQ-XYOKQWHBSA-N
MW546.67 g/mol
LogP6.50
Rot. Bonds8

About 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide

3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide (PubChem CID 136511068) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
PubChem CID136511068
Molecular FormulaC34H34N4O3
Molecular Weight546.67 g/mol
Exact Mass546.26
IUPAC Name3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
SMILESCOc1cc(C(=O)N/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(/C=C/Cc4ccccc4)cc3)c2)cc(C)c1C
InChIInChI=1S/C34H34N4O3/c1-22-13-18-29(36-34(35)38-33(40)28-19-23(2)24(3)31(20-28)41-4)21-30(22)37-32(39)27-16-14-26(15-17-27)12-8-11-25-9-6-5-7-10-25/h5-10,12-21H,11H2,1-4H3,(H,37,39)(H3,35,36,38,40)/b12-8+
InChIKeyZYFGYHIGOOUBQQ-XYOKQWHBSA-N
XLogP6.50
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide
CID 136511069
tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate
CID 137099681
3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
CID 136510943
N-(5-amino-2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]benzamide
CID 89462725
3,4,5-trimethoxy-2-[N'-[4-methyl-3-[(4-phenylmethoxybenzoyl)amino]phenyl]carbamimidoyl]benzamide;hydrochloride
CID 140650207
tert-butyl N-[[3-[(4-benzoylbenzoyl)amino]-4-methylanilino]-[(3-methoxy-4,5-dimethylbenzoyl)amino]methylidene]carbamate
CID 158004081
N-[N'-(3-hydroxy-4-methoxyphenyl)carbamimidoyl]benzamide
CID 142011793
methyl 3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-4-methylbenzoate
CID 16567479
[(Z)-3-phenylprop-2-enyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 97423646
1-[4-[(E)-3-phenylprop-1-enyl]phenyl]ethanone
CID 10633570
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
N-(3,4-dimethylphenyl)-4-[(2-methoxyphenoxy)methyl]benzamide
CID 126186357

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide?
The IUPAC name of 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide (CID 136511068) is 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide is COc1cc(C(=O)N/C(N)=N/c2ccc(C)c(NC(=O)c3ccc(/C=C/Cc4ccccc4)cc3)c2)cc(C)c1C.
What is the InChIKey of 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide?
The InChIKey is ZYFGYHIGOOUBQQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C34H34N4O3/c1-22-13-18-29(36-34(35)38-33(40)28-19-23(2)24(3)31(20-28)41-4)21-30(22)37-32(39)27-16-14-26(15-17-27)12-8-11-25-9-6-5-7-10-25/h5-10,12-21H,11H2,1-4H3,(H,37,39)(H3,35,36,38,40)/b12-8+.
What are the key properties of 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide?
3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide has a molecular weight of 546.67 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,5-dimethyl-N-[N'-[4-methyl-3-[[4-[(E)-3-phenylprop-1-enyl]benzoyl]amino]phenyl]carbamimidoyl]benzamide is sourced from PubChem (CID 136511068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).