1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C15H21N3O3 — CID 62996002

IUPAC1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NC2(C(=O)O)CCCCC2)cn1
InChIInChI=1S/C15H21N3O3/c1-11-5-6-12(9-16-11)10-17-14(21)18-15(13(19)20)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyKTGJSEQHUSCBNF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.98
Rot. Bonds4

About 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 62996002) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID62996002
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NC2(C(=O)O)CCCCC2)cn1
InChIInChI=1S/C15H21N3O3/c1-11-5-6-12(9-16-11)10-17-14(21)18-15(13(19)20)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyKTGJSEQHUSCBNF-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 62996002) is 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1ccc(CNC(=O)NC2(C(=O)O)CCCCC2)cn1.
What is the InChIKey of 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KTGJSEQHUSCBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-5-6-12(9-16-11)10-17-14(21)18-15(13(19)20)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).