3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C15H21N3O3 — CID 114957079

IUPAC3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccncc1CNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-10-5-6-16-8-12(10)9-17-15(21)18-13-4-2-3-11(7-13)14(19)20/h5-6,8,11,13H,2-4,7,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyOTGCUOSQAQDRFG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.83
Rot. Bonds4

About 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 114957079) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID114957079
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccncc1CNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-10-5-6-16-8-12(10)9-17-15(21)18-13-4-2-3-11(7-13)14(19)20/h5-6,8,11,13H,2-4,7,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyOTGCUOSQAQDRFG-UHFFFAOYSA-N
XLogP1.83
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methyl-4-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 114699082
1-cyclohexyl-3-[(3-methyl-4-pyridinyl)methyl]urea
CID 114699395
3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55147887
cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
trans-(1S,3S)-3-[2-(3-methyl-4-pyridinyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 97242772
N-[(4-methyl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 114956004
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63042310
1-[(4-methyl-3-pyridinyl)methyl]-3-propylurea
CID 114955224
3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114954619
2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114957107
3-[(3-fluoropyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64951456
2-(aminomethyl)-N-[(4-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 114955964

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 114957079) is 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1ccncc1CNC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OTGCUOSQAQDRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-5-6-16-8-12(10)9-17-15(21)18-13-4-2-3-11(7-13)14(19)20/h5-6,8,11,13H,2-4,7,9H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114957079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).