1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid

C16H26N2O3 — CID 61192726

IUPAC1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
SMILESC=CCN(CC=C)C(=O)NC1(C(=O)O)CCC(CC)CC1
InChIInChI=1S/C16H26N2O3/c1-4-11-18(12-5-2)15(21)17-16(14(19)20)9-7-13(6-3)8-10-16/h4-5,13H,1-2,6-12H2,3H3,(H,17,21)(H,19,20)
InChIKeyLLCJCGKSJLSDCL-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.79
Rot. Bonds7

About 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid

1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 61192726) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID61192726
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid
SMILESC=CCN(CC=C)C(=O)NC1(C(=O)O)CCC(CC)CC1
InChIInChI=1S/C16H26N2O3/c1-4-11-18(12-5-2)15(21)17-16(14(19)20)9-7-13(6-3)8-10-16/h4-5,13H,1-2,6-12H2,3H3,(H,17,21)(H,19,20)
InChIKeyLLCJCGKSJLSDCL-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[bis(prop-2-enyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61192725
4-ethyl-1-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61186309
1-[[cyclopropyl(ethyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61195802
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
1-[[butan-2-yl(methyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61196629
4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
1-(cyclopropylmethylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 61001600
4-ethyl-1-[[(2R)-pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 103870910
4-ethyl-1-[(4-methylpiperidine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63122559
1-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 63954830
4-ethyl-1-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 62845996
4-ethyl-1-(piperidin-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61403150

Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid (CID 61192726) is 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid is C=CCN(CC=C)C(=O)NC1(C(=O)O)CCC(CC)CC1.
What is the InChIKey of 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is LLCJCGKSJLSDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-11-18(12-5-2)15(21)17-16(14(19)20)9-7-13(6-3)8-10-16/h4-5,13H,1-2,6-12H2,3H3,(H,17,21)(H,19,20).
What are the key properties of 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid?
1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)carbamoylamino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61192726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).