methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate

C22H21N3O3 — CID 54580397

IUPACmethyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C22H21N3O3/c1-28-21(26)17-9-7-16(8-10-17)15-23-18-11-13-20(14-12-18)25-22(27)24-19-5-3-2-4-6-19/h2-14,23H,15H2,1H3,(H2,24,25,27)
InChIKeyVTUMSSWZEFTCDU-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.73
Rot. Bonds6

About methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate

methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate (PubChem CID 54580397) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate
PubChem CID54580397
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C22H21N3O3/c1-28-21(26)17-9-7-16(8-10-17)15-23-18-11-13-20(14-12-18)25-22(27)24-19-5-3-2-4-6-19/h2-14,23H,15H2,1H3,(H2,24,25,27)
InChIKeyVTUMSSWZEFTCDU-UHFFFAOYSA-N
XLogP4.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
CID 668465
4-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}benzoic acid
CID 9981351
Ethyl 3-{[(4-methylbenzyl)carbamothioyl]amino}benzoate
CID 970082
Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2211563
Phenylmethyl N-((4-(((2-aminophenyl)amino)carbonyl)phenyl)methyl)carbamate
CID 5044
Methyl 2-{[(ethylamino)carbonyl]amino}benzoate
CID 728318
Methyl 4-(3,3-diethylureido)benzoate
CID 890342
Ethyl 4-{[(4-benzyl-1-piperazinyl)carbonyl]amino}benzoate
CID 3726372
Ethyl 4-(3-benzylureido)benzoate
CID 6457861
Methyl 4-[(4-fluorophenyl)carbamoyl]benzoate
CID 7733132
Ethyl 3-[[4-[methyl(phenylcarbamoyl)amino]anilino]methyl]benzoate
CID 66552711
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate (CID 54580397) is methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate?
The InChIKey is VTUMSSWZEFTCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-28-21(26)17-9-7-16(8-10-17)15-23-18-11-13-20(14-12-18)25-22(27)24-19-5-3-2-4-6-19/h2-14,23H,15H2,1H3,(H2,24,25,27).
What are the key properties of methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate?
methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate has a molecular weight of 375.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(phenylcarbamoylamino)anilino]methyl]benzoate is sourced from PubChem (CID 54580397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).