(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C18H24N4O — CID 108831904

IUPAC(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\Nc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C18H24N4O/c1-14-8-10-22(11-9-14)18(23)15(12-19)13-20-16-4-6-17(7-5-16)21(2)3/h4-7,13-14,20H,8-11H2,1-3H3/b15-13-
InChIKeyQLFYRNGLTYPYJC-SQFISAMPSA-N
MW312.42 g/mol
LogP2.83
Rot. Bonds4

About (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831904) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831904
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\Nc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C18H24N4O/c1-14-8-10-22(11-9-14)18(23)15(12-19)13-20-16-4-6-17(7-5-16)21(2)3/h4-7,13-14,20H,8-11H2,1-3H3/b15-13-
InChIKeyQLFYRNGLTYPYJC-SQFISAMPSA-N
XLogP2.83
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831994
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
3-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108831700
(Z)-3-(2,6-difluoroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831852
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide
CID 108831935
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831904) is (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CC1CCN(C(=O)/C(C#N)=C\Nc2ccc(N(C)C)cc2)CC1.
What is the InChIKey of (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is QLFYRNGLTYPYJC-SQFISAMPSA-N. The full InChI is InChI=1S/C18H24N4O/c1-14-8-10-22(11-9-14)18(23)15(12-19)13-20-16-4-6-17(7-5-16)21(2)3/h4-7,13-14,20H,8-11H2,1-3H3/b15-13-.
What are the key properties of (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 312.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).