(NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine

C22H26N2O — CID 145129865

IUPAC(NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine
SMILES[H]/N=C(/c1ccc(-c2ccccc2)cc1)C(CC1CCCC1)/C(C)=N/O
InChIInChI=1S/C22H26N2O/c1-16(24-25)21(15-17-7-5-6-8-17)22(23)20-13-11-19(12-14-20)18-9-3-2-4-10-18/h2-4,9-14,17,21,23,25H,5-8,15H2,1H3/b23-22-,24-16+
InChIKeyPBLFJTIIYJTRKR-HGQKLARCSA-N
MW334.46 g/mol
LogP5.77
Rot. Bonds6

About (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine

(NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine (PubChem CID 145129865) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine
PubChem CID145129865
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine
SMILES[H]/N=C(/c1ccc(-c2ccccc2)cc1)C(CC1CCCC1)/C(C)=N/O
InChIInChI=1S/C22H26N2O/c1-16(24-25)21(15-17-7-5-6-8-17)22(23)20-13-11-19(12-14-20)18-9-3-2-4-10-18/h2-4,9-14,17,21,23,25H,5-8,15H2,1H3/b23-22-,24-16+
InChIKeyPBLFJTIIYJTRKR-HGQKLARCSA-N
XLogP5.77
TPSA56.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclohexyl-6-methylhepta-3,6-dien-3-yl)-4-phenylbenzene
CID 123510893
2-cyclopentyl-1-(4-phenylphenyl)ethanone
CID 23550345
ethane;4-phenylbenzenecarboximidamide
CID 91221015
ethanol;N-[1-(4-phenylphenyl)ethylidene]hydroxylamine
CID 160781047
2-methyl-1-phenylbutan-1-imine
CID 12072867
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740
(2-cyclopentyl-1-phenylethyl)benzene
CID 138978826
2-cyclopentyl-1-phenylethanol
CID 15629098
1-(1-fluoroprop-1-en-2-yl)-4-phenylbenzene
CID 134863084
[(Z)-5-cyclohexylpent-2-en-3-yl]benzene
CID 11241663
(1R)-1-cyclopentyl-2-(4-phenylphenyl)ethanol
CID 167627883
1-phenyl-4-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]benzene
CID 101427630

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine (CID 145129865) is (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine is [H]/N=C(/c1ccc(-c2ccccc2)cc1)C(CC1CCCC1)/C(C)=N/O.
What is the InChIKey of (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine?
The InChIKey is PBLFJTIIYJTRKR-HGQKLARCSA-N. The full InChI is InChI=1S/C22H26N2O/c1-16(24-25)21(15-17-7-5-6-8-17)22(23)20-13-11-19(12-14-20)18-9-3-2-4-10-18/h2-4,9-14,17,21,23,25H,5-8,15H2,1H3/b23-22-,24-16+.
What are the key properties of (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine has a molecular weight of 334.46 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(cyclopentylmethyl)-4-imino-4-(4-phenylphenyl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 145129865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).