4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid

C21H24N2O3 — CID 122019905

IUPAC4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1ccc(C(=O)O)cc1)C1CCCC1c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-23(19-9-5-8-18(19)16-6-3-2-4-7-16)21(26)22-14-15-10-12-17(13-11-15)20(24)25/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,22,26)(H,24,25)
InChIKeyZITUKXCBRMVXRA-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.86
Rot. Bonds5

About 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid

4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122019905) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122019905
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1ccc(C(=O)O)cc1)C1CCCC1c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-23(19-9-5-8-18(19)16-6-3-2-4-7-16)21(26)22-14-15-10-12-17(13-11-15)20(24)25/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,22,26)(H,24,25)
InChIKeyZITUKXCBRMVXRA-UHFFFAOYSA-N
XLogP3.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020422
1-[2-(aminomethyl)cyclopentyl]-3-benzyl-1-methylurea
CID 107654169
6-[methyl-(2-phenylcyclohexyl)carbamoyl]pyridine-3-carboxylic acid
CID 136556641
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
N-methyl-2-(methylsulfamoyl)-N-(2-phenylcyclohexyl)acetamide
CID 126827812
4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122015385
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid (CID 122019905) is 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid is CN(C(=O)NCc1ccc(C(=O)O)cc1)C1CCCC1c1ccccc1.
What is the InChIKey of 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is ZITUKXCBRMVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-23(19-9-5-8-18(19)16-6-3-2-4-7-16)21(26)22-14-15-10-12-17(13-11-15)20(24)25/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl-(2-phenylcyclopentyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).