N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide

C20H25N3O2 — CID 3500280

IUPACN'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
SMILESC=C(C)C1CC=C(C)C(=NNC(=O)CCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H25N3O2/c1-14(2)16-10-9-15(3)18(13-16)22-23-20(25)12-11-19(24)21-17-7-5-4-6-8-17/h4-9,16H,1,10-13H2,2-3H3,(H,21,24)(H,23,25)
InChIKeyGXGYZXZMHMXLRH-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.81
Rot. Bonds6

About N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide

N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide (PubChem CID 3500280) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
PubChem CID3500280
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
SMILESC=C(C)C1CC=C(C)C(=NNC(=O)CCC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H25N3O2/c1-14(2)16-10-9-15(3)18(13-16)22-23-20(25)12-11-19(24)21-17-7-5-4-6-8-17/h4-9,16H,1,10-13H2,2-3H3,(H,21,24)(H,23,25)
InChIKeyGXGYZXZMHMXLRH-UHFFFAOYSA-N
XLogP3.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.81
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

N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide
CID 6275499
N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
CID 7323557
cis-(1S,2R)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2-phenylcyclopropane-1-carboxamide
CID 7296101
4-hydroxy-N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 6510708
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
(3R)-N-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237800
2-methyl-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]furan-3-carboxamide
CID 4990217
2,5-dimethyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]furan-3-carboxamide
CID 8518721
N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
CID 5413708
N'-[(Z)-butan-2-ylideneamino]-N-phenylbutanediamide
CID 5333667
N'-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-N-phenylbutanediamide
CID 5349687
ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
CID 6151884

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide?
The IUPAC name of N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide (CID 3500280) is N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide?
The canonical SMILES for N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide is C=C(C)C1CC=C(C)C(=NNC(=O)CCC(=O)Nc2ccccc2)C1.
What is the InChIKey of N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide?
The InChIKey is GXGYZXZMHMXLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(2)16-10-9-15(3)18(13-16)22-23-20(25)12-11-19(24)21-17-7-5-4-6-8-17/h4-9,16H,1,10-13H2,2-3H3,(H,21,24)(H,23,25).
What are the key properties of N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide?
N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide has a molecular weight of 339.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide is sourced from PubChem (CID 3500280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).