1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid

C15H28N2O3 — CID 62199336

IUPAC1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCCCC(C)NC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C15H28N2O3/c1-4-5-8-12(3)16-14(20)17-15(13(18)19)9-6-7-11(2)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKKUOKGNXAMVTKJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.90
Rot. Bonds6

About 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid

1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 62199336) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
PubChem CID62199336
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCCCC(C)NC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C15H28N2O3/c1-4-5-8-12(3)16-14(20)17-15(13(18)19)9-6-7-11(2)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKKUOKGNXAMVTKJ-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 63993781
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
1-[[butyl(cyclopropyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61443998
1-[(2-amino-3-methylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61293194
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63958793
1-[(3-amino-2-methylpropanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 62668574
1-(4-methoxypentanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 113382104
3-methyl-1-[(2-methylcyclopropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 62410921
3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
CID 78969315
1-[[ethyl(propyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61294281
1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 61295025
3-methyl-1-[[methyl(2-methylpropyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61294474

Frequently Asked Questions

What is the IUPAC name of 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid (CID 62199336) is 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid is CCCCC(C)NC(=O)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is KKUOKGNXAMVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-5-8-12(3)16-14(20)17-15(13(18)19)9-6-7-11(2)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 62199336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).