2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile

C21H22N2O — CID 143886533

IUPAC2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
SMILESCCCC/C(N)=C(/C=O)Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C21H22N2O/c1-2-3-8-21(23)19(15-24)13-16-9-11-17(12-10-16)20-7-5-4-6-18(20)14-22/h4-7,9-12,15H,2-3,8,13,23H2,1H3/b21-19-
InChIKeyKWLHCQJHLCSOCE-VZCXRCSSSA-N
MW318.42 g/mol
LogP4.37
Rot. Bonds7

About 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile

2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile (PubChem CID 143886533) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
PubChem CID143886533
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
SMILESCCCC/C(N)=C(/C=O)Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C21H22N2O/c1-2-3-8-21(23)19(15-24)13-16-9-11-17(12-10-16)20-7-5-4-6-18(20)14-22/h4-7,9-12,15H,2-3,8,13,23H2,1H3/b21-19-
InChIKeyKWLHCQJHLCSOCE-VZCXRCSSSA-N
XLogP4.37
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate
CID 141295805
N-[2-[[4-(2-cyanophenyl)phenyl]methylamino]-2-hydroxyethyl]pentanamide
CID 175059823
(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide
CID 70953315
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
CID 59718054
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
N-[1-[3-[4-(2-cyanophenyl)phenyl]propanoyl]cyclopentyl]pentanamide
CID 143142608
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-(4-pent-1-en-2-ylphenyl)benzonitrile
CID 143621524
2-[[4-(2-cyanophenyl)phenyl]methyl-propan-2-ylamino]acetamide
CID 18150302
2-phenylbenzonitrile;urea
CID 162064762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile (CID 143886533) is 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile is CCCC/C(N)=C(/C=O)Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile?
The InChIKey is KWLHCQJHLCSOCE-VZCXRCSSSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-3-8-21(23)19(15-24)13-16-9-11-17(12-10-16)20-7-5-4-6-18(20)14-22/h4-7,9-12,15H,2-3,8,13,23H2,1H3/b21-19-.
What are the key properties of 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile?
2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile has a molecular weight of 318.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile is sourced from PubChem (CID 143886533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).