4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid

C20H22ClN3O3 — CID 122008177

IUPAC4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCN1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-24-11-10-17(18(24)14-6-8-16(21)9-7-14)23-20(27)22-12-13-2-4-15(5-3-13)19(25)26/h2-9,17-18H,10-12H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyYHRRHOAAFOHUNM-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.28
Rot. Bonds5

About 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid

4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 122008177) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
PubChem CID122008177
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCN1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-24-11-10-17(18(24)14-6-8-16(21)9-7-14)23-20(27)22-12-13-2-4-15(5-3-13)19(25)26/h2-9,17-18H,10-12H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyYHRRHOAAFOHUNM-UHFFFAOYSA-N
XLogP3.28
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 167847736
N-[(2R,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 124777214
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 75392846
3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122032243
tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 97071961
tert-butyl N-[2-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 98794878
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
2-amino-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-3-methoxypropanamide
CID 120993689
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122016114
1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone
CID 99108546

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid (CID 122008177) is 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid is CN1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is YHRRHOAAFOHUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-24-11-10-17(18(24)14-6-8-16(21)9-7-14)23-20(27)22-12-13-2-4-15(5-3-13)19(25)26/h2-9,17-18H,10-12H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 387.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122008177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).