(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid

C18H23NO3 — CID 139636678

IUPAC(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid
SMILESCC1CCC(NC(=O)C/C(=C\c2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H23NO3/c1-13-7-9-16(10-8-13)19-17(20)12-15(18(21)22)11-14-5-3-2-4-6-14/h2-6,11,13,16H,7-10,12H2,1H3,(H,19,20)(H,21,22)/b15-11+
InChIKeyDHARDKVQDDTMNF-RVDMUPIBSA-N
MW301.39 g/mol
LogP3.24
Rot. Bonds5

About (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid

(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid (PubChem CID 139636678) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid
PubChem CID139636678
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid
SMILESCC1CCC(NC(=O)C/C(=C\c2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H23NO3/c1-13-7-9-16(10-8-13)19-17(20)12-15(18(21)22)11-14-5-3-2-4-6-14/h2-6,11,13,16H,7-10,12H2,1H3,(H,19,20)(H,21,22)/b15-11+
InChIKeyDHARDKVQDDTMNF-RVDMUPIBSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 6522836
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023
(E)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methyl-3-phenylprop-2-enamide
CID 110305319
2-benzylidene-4-(4,5-dihydro-3H-pyrazol-3-yl)-4-oxobutanoic acid
CID 139765903
N-cyclopropyl-2-phenylacetamide
CID 5175687
(2E)-2-benzylidenehexanoic acid
CID 5354388
2-(2-aminophenyl)sulfanyl-N-(4-methylcyclohexyl)acetamide
CID 43249136
N-(4-methylcyclohexyl)-2-(4-sulfanylphenyl)acetamide
CID 107021542
2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
CID 68815602
2-(2-chlorophenyl)sulfanyl-N-(4-methylcyclohexyl)acetamide
CID 7950418
N-(4-methylcyclohexyl)-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7043085
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(E)-3-phenylprop-2-enyl]azanium
CID 8909754

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid (CID 139636678) is (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid is CC1CCC(NC(=O)C/C(=C\c2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid?
The InChIKey is DHARDKVQDDTMNF-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-7-9-16(10-8-13)19-17(20)12-15(18(21)22)11-14-5-3-2-4-6-14/h2-6,11,13,16H,7-10,12H2,1H3,(H,19,20)(H,21,22)/b15-11+.
What are the key properties of (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid?
(2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 139636678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).