2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C15H21N3O3 — CID 114325102

IUPAC2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NC1CCCCCC1
InChIInChI=1S/C15H21N3O3/c19-14(20)11-7-8-16-13(9-11)10-17-15(21)18-12-5-3-1-2-4-6-12/h7-9,12H,1-6,10H2,(H,19,20)(H2,17,18,21)
InChIKeyALIRWDHIHXSHLL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.30
Rot. Bonds4

About 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 114325102) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID114325102
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NC1CCCCCC1
InChIInChI=1S/C15H21N3O3/c19-14(20)11-7-8-16-13(9-11)10-17-15(21)18-12-5-3-1-2-4-6-12/h7-9,12H,1-6,10H2,(H,19,20)(H2,17,18,21)
InChIKeyALIRWDHIHXSHLL-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 104966797
2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 103064162
2-[[(3-methylcyclopentyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114548800
2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325398
2-[(cyclopropanecarbonylamino)methyl]pyridine-4-carboxylic acid
CID 112532887
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325267
2-[[[cyclopentylmethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325320
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid
CID 115560835
2-[[(2,3-dimethylpiperidine-1-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114325286

Frequently Asked Questions

What is the IUPAC name of 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 114325102) is 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid is O=C(NCc1cc(C(=O)O)ccn1)NC1CCCCCC1.
What is the InChIKey of 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is ALIRWDHIHXSHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(20)11-7-8-16-13(9-11)10-17-15(21)18-12-5-3-1-2-4-6-12/h7-9,12H,1-6,10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).