2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate

C14H20N2O4 — CID 21152769

IUPAC2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
SMILESO.O=C(O)c1ccccc1C(=O)NCCN1CCCC1
InChIInChI=1S/C14H18N2O3.H2O/c17-13(15-7-10-16-8-3-4-9-16)11-5-1-2-6-12(11)14(18)19;/h1-2,5-6H,3-4,7-10H2,(H,15,17)(H,18,19);1H2
InChIKeyMAKXPXZVUKVFET-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.39
Rot. Bonds5

About 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate

2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate (PubChem CID 21152769) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
PubChem CID21152769
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
SMILESO.O=C(O)c1ccccc1C(=O)NCCN1CCCC1
InChIInChI=1S/C14H18N2O3.H2O/c17-13(15-7-10-16-8-3-4-9-16)11-5-1-2-6-12(11)14(18)19;/h1-2,5-6H,3-4,7-10H2,(H,15,17)(H,18,19);1H2
InChIKeyMAKXPXZVUKVFET-UHFFFAOYSA-N
XLogP0.39
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
CID 106305212
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
N-(2-piperidin-1-ylethyl)-2-propanoylbenzamide
CID 170276492
N-[2-(azepan-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377294
2-(2-oxopropyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123586173
2,3-dichloro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173706
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-ylbenzamide
CID 168512683
N-(2-piperidin-1-ylethyl)-2-(propylamino)benzamide
CID 62175413
2-acetyl-N-[2-(4-acetylpiperazin-1-yl)ethyl]benzamide
CID 71871594
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090
3-amino-2-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 112575773

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate?
The IUPAC name of 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate (CID 21152769) is 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate is O.O=C(O)c1ccccc1C(=O)NCCN1CCCC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate?
The InChIKey is MAKXPXZVUKVFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.H2O/c17-13(15-7-10-16-8-3-4-9-16)11-5-1-2-6-12(11)14(18)19;/h1-2,5-6H,3-4,7-10H2,(H,15,17)(H,18,19);1H2.
What are the key properties of 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate?
2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate has a molecular weight of 280.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate is sourced from PubChem (CID 21152769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).