4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile

C22H25N3 — CID 89265349

IUPAC4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile
SMILESC/C=C(/c1ccc(C)c(N)c1)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N3/c1-3-22(20-7-4-16(2)21(24)14-20)25-12-10-19(11-13-25)18-8-5-17(15-23)6-9-18/h3-9,14,19H,10-13,24H2,1-2H3/b22-3-
InChIKeyVYIXKSQYRQLANV-XQFZAKLLSA-N
MW331.46 g/mol
LogP4.69
Rot. Bonds3

About 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile

4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile (PubChem CID 89265349) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile
PubChem CID89265349
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile
SMILESC/C=C(/c1ccc(C)c(N)c1)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N3/c1-3-22(20-7-4-16(2)21(24)14-20)25-12-10-19(11-13-25)18-8-5-17(15-23)6-9-18/h3-9,14,19H,10-13,24H2,1-2H3/b22-3-
InChIKeyVYIXKSQYRQLANV-XQFZAKLLSA-N
XLogP4.69
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
4-[1-[1-(4-cyclobutyl-2-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513386
4-[1-[1-[3-amino-4-(methylsulfanylmethyl)phenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 89265409
4-[1-[1-(4-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 130216383
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
4-[1-[(E)-1-[4-hydroxysulfanyl-3-(methylsulfanylamino)phenyl]but-1-enyl]piperidin-4-yl]benzonitrile
CID 143698890
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile (CID 89265349) is 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile is C/C=C(/c1ccc(C)c(N)c1)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile?
The InChIKey is VYIXKSQYRQLANV-XQFZAKLLSA-N. The full InChI is InChI=1S/C22H25N3/c1-3-22(20-7-4-16(2)21(24)14-20)25-12-10-19(11-13-25)18-8-5-17(15-23)6-9-18/h3-9,14,19H,10-13,24H2,1-2H3/b22-3-.
What are the key properties of 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile?
4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile has a molecular weight of 331.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(Z)-1-(3-amino-4-methylphenyl)prop-1-enyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 89265349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).