3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid

C21H25N3O3 — CID 146137624

IUPAC3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCc1ccc(CN2CCC(NC(=O)NCc3cccc(C(=O)O)c3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-5-7-16(8-6-15)13-24-10-9-19(14-24)23-21(27)22-12-17-3-2-4-18(11-17)20(25)26/h2-8,11,19H,9-10,12-14H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyFVTISOZIYPMICU-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.77
Rot. Bonds6

About 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid

3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 146137624) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
PubChem CID146137624
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCc1ccc(CN2CCC(NC(=O)NCc3cccc(C(=O)O)c3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-15-5-7-16(8-6-15)13-24-10-9-19(14-24)23-21(27)22-12-17-3-2-4-18(11-17)20(25)26/h2-8,11,19H,9-10,12-14H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyFVTISOZIYPMICU-UHFFFAOYSA-N
XLogP2.77
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
1-(1-benzylpyrrolidin-3-yl)-3-(2,4-dimethylphenyl)urea
CID 23905235
1-(1-benzylpyrrolidin-3-yl)-3-(2,6-dimethylphenyl)urea
CID 23852464
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 94160787
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
N-(1-benzylpyrrolidin-3-yl)-2-hydroxy-4-methylbenzamide
CID 55376410

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid (CID 146137624) is 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid is Cc1ccc(CN2CCC(NC(=O)NCc3cccc(C(=O)O)c3)C2)cc1.
What is the InChIKey of 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is FVTISOZIYPMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-5-7-16(8-6-15)13-24-10-9-19(14-24)23-21(27)22-12-17-3-2-4-18(11-17)20(25)26/h2-8,11,19H,9-10,12-14H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid?
3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 146137624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).