4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid

C20H22N2O3 — CID 122002941

IUPAC4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC(Cc1ccccc1)C1CC1
InChIInChI=1S/C20H22N2O3/c23-19(24)17-8-6-15(7-9-17)13-21-20(25)22-18(16-10-11-16)12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2,(H,23,24)(H2,21,22,25)
InChIKeyMYWLATJPKXVXQA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.21
Rot. Bonds7

About 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid

4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122002941) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
PubChem CID122002941
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC(Cc1ccccc1)C1CC1
InChIInChI=1S/C20H22N2O3/c23-19(24)17-8-6-15(7-9-17)13-21-20(25)22-18(16-10-11-16)12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2,(H,23,24)(H2,21,22,25)
InChIKeyMYWLATJPKXVXQA-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyclopropyl-2-phenylethyl)-3-(3-hydroxypropyl)urea
CID 111435397
1-(1-cyclopropyl-2-phenylethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618937
4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122020232
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
1-(1-cyclopropyl-2-phenylethyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438906
1-[(1R)-1-cyclopropyl-2-phenylethyl]-3-methoxyurea
CID 95632300
1-(1-cyclohexyl-2-phenylethyl)-3-(2-fluoroethyl)urea;molecular hydrogen
CID 143584718
1-(1-cyclopentyl-2-phenylethyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111108863
1-benzyl-3-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]urea
CID 19365192
4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673788
4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122015385

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid (CID 122002941) is 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NC(Cc1ccccc1)C1CC1.
What is the InChIKey of 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is MYWLATJPKXVXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(24)17-8-6-15(7-9-17)13-21-20(25)22-18(16-10-11-16)12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid?
4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122002941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).