4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide

C21H27N3O2 — CID 38055725

IUPAC4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
SMILESC=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)CCC)cc2)C1
InChIInChI=1S/C21H27N3O2/c1-5-6-20(25)22-18-11-9-16(10-12-18)21(26)24-23-19-13-17(14(2)3)8-7-15(19)4/h7,9-12,17H,2,5-6,8,13H2,1,3-4H3,(H,22,25)(H,24,26)/b23-19+/t17-/m0/s1
InChIKeyGWIFQFZNKYMLLT-BUVGWWEQSA-N
MW353.47 g/mol
LogP4.44
Rot. Bonds6

About 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide

4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide (PubChem CID 38055725) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
PubChem CID38055725
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
SMILESC=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)CCC)cc2)C1
InChIInChI=1S/C21H27N3O2/c1-5-6-20(25)22-18-11-9-16(10-12-18)21(26)24-23-19-13-17(14(2)3)8-7-15(19)4/h7,9-12,17H,2,5-6,8,13H2,1,3-4H3,(H,22,25)(H,24,26)/b23-19+/t17-/m0/s1
InChIKeyGWIFQFZNKYMLLT-BUVGWWEQSA-N
XLogP4.44
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6510708
N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280
N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide
CID 6275499
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
CID 7323557
2-chloro-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 4208427
2-methyl-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]furan-3-carboxamide
CID 4990217
4-(butanoylamino)-N-(1-cyclopropylethylideneamino)benzamide
CID 913667
2-(2-methylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 4041514
4-(butanoylamino)-N-(cyclohexylideneamino)benzamide
CID 913662
2,5-dimethyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]furan-3-carboxamide
CID 8518721
2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 5433075

Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
The IUPAC name of 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide (CID 38055725) is 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide.
What is the SMILES notation for 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
The canonical SMILES for 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide is C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)CCC)cc2)C1.
What is the InChIKey of 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
The InChIKey is GWIFQFZNKYMLLT-BUVGWWEQSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-6-20(25)22-18-11-9-16(10-12-18)21(26)24-23-19-13-17(14(2)3)8-7-15(19)4/h7,9-12,17H,2,5-6,8,13H2,1,3-4H3,(H,22,25)(H,24,26)/b23-19+/t17-/m0/s1.
What are the key properties of 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide?
4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide has a molecular weight of 353.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide is sourced from PubChem (CID 38055725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).