(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile

C18H24N4O — CID 108820084

IUPAC(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCNCC1
InChIInChI=1S/C18H24N4O/c1-3-14(2)16-6-4-5-7-17(16)21-13-15(12-19)18(23)22-10-8-20-9-11-22/h4-7,13-14,20-21H,3,8-11H2,1-2H3/b15-13-
InChIKeyODDHDXRHWHTALL-SQFISAMPSA-N
MW312.42 g/mol
LogP2.45
Rot. Bonds5

About (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108820084) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108820084
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCNCC1
InChIInChI=1S/C18H24N4O/c1-3-14(2)16-6-4-5-7-17(16)21-13-15(12-19)18(23)22-10-8-20-9-11-22/h4-7,13-14,20-21H,3,8-11H2,1-2H3/b15-13-
InChIKeyODDHDXRHWHTALL-SQFISAMPSA-N
XLogP2.45
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857644
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833483
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830512
(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108820088
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
(Z)-2-(piperazine-1-carbonyl)-3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108820093
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837194
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108820084) is (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile is CCC(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCNCC1.
What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ODDHDXRHWHTALL-SQFISAMPSA-N. The full InChI is InChI=1S/C18H24N4O/c1-3-14(2)16-6-4-5-7-17(16)21-13-15(12-19)18(23)22-10-8-20-9-11-22/h4-7,13-14,20-21H,3,8-11H2,1-2H3/b15-13-.
What are the key properties of (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 312.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108820084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).