2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C18H24N2O3 — CID 82036772

IUPAC2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H24N2O3/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)20-11-3-4-12-20/h7-10,15-16H,1-6,11-12H2,(H,19,21)(H,22,23)
InChIKeySAMWXOQWVYDJOV-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.12
Rot. Bonds4

About 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 82036772) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID82036772
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H24N2O3/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)20-11-3-4-12-20/h7-10,15-16H,1-6,11-12H2,(H,19,21)(H,22,23)
InChIKeySAMWXOQWVYDJOV-UHFFFAOYSA-N
XLogP3.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-[(4-morpholin-4-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27516821
trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981803
trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981797
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
trans-(1S,2S)-2-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1080146
N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 30795120
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 82036772) is 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SAMWXOQWVYDJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)20-11-3-4-12-20/h7-10,15-16H,1-6,11-12H2,(H,19,21)(H,22,23).
What are the key properties of 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82036772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).