1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid

C14H26N2O3 — CID 115436713

IUPAC1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)N(C)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H26N2O3/c1-4-11(2)16(3)13(19)15-10-14(12(17)18)8-6-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXMMCIXDHRQBKIB-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.46
Rot. Bonds5

About 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436713) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436713
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)N(C)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H26N2O3/c1-4-11(2)16(3)13(19)15-10-14(12(17)18)8-6-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXMMCIXDHRQBKIB-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[[methyl(4-methylpentan-2-yl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436843
1-[[[propan-2-yl(propyl)carbamoyl]amino]methyl]cycloheptane-1-carboxylic acid
CID 115444699
1-[[[ethyl(methyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445339
1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362342
1-[[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 113309363
1-[(3-methylpentanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114873836
1-[[[cyclopropylmethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436769
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807
1-[[[3-(dimethylamino)propyl-methylcarbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436923
1-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115437002
1-[[[pentyl(propan-2-yl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434197
1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 83018157

Frequently Asked Questions

What is the IUPAC name of 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115436713) is 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC(C)N(C)C(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XMMCIXDHRQBKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-11(2)16(3)13(19)15-10-14(12(17)18)8-6-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).