3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide

C31H31N5O5 — CID 137136307

IUPAC3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)Nc1ccc(C)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C31H31N5O5/c1-19-10-13-24(33-30(32)36-29(37)22-16-26(39-2)28(41-4)27(17-22)40-3)18-25(19)35-31(38)34-23-14-11-21(12-15-23)20-8-6-5-7-9-20/h5-18H,1-4H3,(H2,34,35,38)(H3,32,33,36,37)
InChIKeyUQUUYCPJQVQEAI-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.11
Rot. Bonds8

About 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide

3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide (PubChem CID 137136307) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide
PubChem CID137136307
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Name3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)Nc1ccc(C)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C31H31N5O5/c1-19-10-13-24(33-30(32)36-29(37)22-16-26(39-2)28(41-4)27(17-22)40-3)18-25(19)35-31(38)34-23-14-11-21(12-15-23)20-8-6-5-7-9-20/h5-18H,1-4H3,(H2,34,35,38)(H3,32,33,36,37)
InChIKeyUQUUYCPJQVQEAI-UHFFFAOYSA-N
XLogP6.11
TPSA133.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamoyl]benzamide
CID 58506935
3,4,5-trimethoxy-N-[[4-methyl-3-(2-phenylhydrazinyl)phenyl]carbamothioyl]benzamide
CID 88882873
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide
CID 55700666
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
3,4,5-trimethoxy-N-[[3-[(4-methylbenzoyl)amino]phenyl]carbamoyl]benzamide
CID 58506929
3,4,5-trimethoxy-N-[(E)-1-(4-phenylphenyl)ethylideneamino]benzamide
CID 6005452
1-(2,5-dimethylphenyl)-3-[4-(3-methoxyphenyl)phenyl]urea
CID 168974151
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
N-[3-(benzenesulfonamido)-4-methylphenyl]-3-chloro-4,5-dimethoxybenzamide
CID 46465633

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide (CID 137136307) is 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide is [H]/N=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)Nc1ccc(C)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide?
The InChIKey is UQUUYCPJQVQEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-19-10-13-24(33-30(32)36-29(37)22-16-26(39-2)28(41-4)27(17-22)40-3)18-25(19)35-31(38)34-23-14-11-21(12-15-23)20-8-6-5-7-9-20/h5-18H,1-4H3,(H2,34,35,38)(H3,32,33,36,37).
What are the key properties of 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide?
3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide has a molecular weight of 553.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide is sourced from PubChem (CID 137136307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).