4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid

C15H24N2O3 — CID 123598621

IUPAC4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/N=C/C(=CC(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H24N2O3/c1-10(2)8-12(9-16-3)14(18)17-13-6-4-11(5-7-13)15(19)20/h8-11,13H,4-7H2,1-3H3,(H,17,18)(H,19,20)/b12-8?,16-9+
InChIKeyMRTIHOSWBDOSKY-QUHAKXFWSA-N
MW280.37 g/mol
LogP2.03
Rot. Bonds5

About 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid

4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 123598621) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID123598621
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESC/N=C/C(=CC(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H24N2O3/c1-10(2)8-12(9-16-3)14(18)17-13-6-4-11(5-7-13)15(19)20/h8-11,13H,4-7H2,1-3H3,(H,17,18)(H,19,20)/b12-8?,16-9+
InChIKeyMRTIHOSWBDOSKY-QUHAKXFWSA-N
XLogP2.03
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60808701
4-(3-Methylbut-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60809020
4-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60809183
4-(But-2-enoylamino)cyclohexane-1-carboxylic acid
CID 76880809
methyl 4-[[(Z)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylate
CID 113232924
4-[(4-methyl-6-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120184813
4-[(2-Methylcyclopentene-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120198484
Methyl 4-(3-ethylpent-2-enoylamino)cyclohexane-1-carboxylate
CID 121569076
4-[(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 121929291
cis-4-[(2-Hydroxy-6-methylisonicotinoyl)amino]cyclohexanecarboxylic acid
CID 164687877

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 123598621) is 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid is C/N=C/C(=CC(C)C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MRTIHOSWBDOSKY-QUHAKXFWSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10(2)8-12(9-16-3)14(18)17-13-6-4-11(5-7-13)15(19)20/h8-11,13H,4-7H2,1-3H3,(H,17,18)(H,19,20)/b12-8?,16-9+.
What are the key properties of 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123598621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).