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

C15H21N3O3 — CID 61465139

IUPAC4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid
SMILESCN1CCC(NC(=O)NCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H21N3O3/c1-18-9-7-13(10-18)17-15(21)16-8-6-11-2-4-12(5-3-11)14(19)20/h2-5,13H,6-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyZYZOCUYJWINKFC-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.93
Rot. Bonds5

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

4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid (PubChem CID 61465139) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid
PubChem CID61465139
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid
SMILESCN1CCC(NC(=O)NCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H21N3O3/c1-18-9-7-13(10-18)17-15(21)16-8-6-11-2-4-12(5-3-11)14(19)20/h2-5,13H,6-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyZYZOCUYJWINKFC-UHFFFAOYSA-N
XLogP0.93
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
1-[2-(4-methoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)urea
CID 11493037
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
1-(2-hydroxyethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 117234415
1-(2-fluoroethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 131065223
1-[3-(4-methoxyphenyl)propyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94441247
1-(1-methylpyrrolidin-3-yl)-3-(pyridin-4-ylmethyl)urea
CID 72561982
6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 54950039
4,4-dimethyl-6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 65287791
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid (CID 61465139) is 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid is CN1CCC(NC(=O)NCCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid?
The InChIKey is ZYZOCUYJWINKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-18-9-7-13(10-18)17-15(21)16-8-6-11-2-4-12(5-3-11)14(19)20/h2-5,13H,6-10H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid?
4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid is sourced from PubChem (CID 61465139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).