1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid

C13H21N3O3 — CID 61184362

IUPAC1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)N(C)CCC#N)(C(=O)O)CC1
InChIInChI=1S/C13H21N3O3/c1-10-4-6-13(7-5-10,11(17)18)15-12(19)16(2)9-3-8-14/h10H,3-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeySZWDAXACNNELEJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.57
Rot. Bonds4

About 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid

1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61184362) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID61184362
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)N(C)CCC#N)(C(=O)O)CC1
InChIInChI=1S/C13H21N3O3/c1-10-4-6-13(7-5-10,11(17)18)15-12(19)16(2)9-3-8-14/h10H,3-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeySZWDAXACNNELEJ-UHFFFAOYSA-N
XLogP1.57
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 63228445
1-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 54997563
4-methyl-1-[[methyl(propan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61181106
4-methyl-1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63958332
1-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 63954830
1-[2-(dimethylamino)ethylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61001659
1-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 55227355
1-[[methyl(propyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61196038
1-[[cyclohexylmethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61443760
1-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 55002384
1-[[cyclohexylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61443714
1-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]cyclopropane-1-carboxylic acid
CID 106917097

Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid (CID 61184362) is 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)N(C)CCC#N)(C(=O)O)CC1.
What is the InChIKey of 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is SZWDAXACNNELEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10-4-6-13(7-5-10,11(17)18)15-12(19)16(2)9-3-8-14/h10H,3-7,9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid?
1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61184362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).