(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide

C19H26N4O — CID 108834560

IUPAC(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C19H26N4O/c1-4-16(3)21-19(24)17(13-20)14-22-8-10-23(11-9-22)18-7-5-6-15(2)12-18/h5-7,12,14,16H,4,8-11H2,1-3H3,(H,21,24)/b17-14-
InChIKeyDYJGEVJAGGGLNF-VKAVYKQESA-N
MW326.44 g/mol
LogP2.44
Rot. Bonds5

About (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide

(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 108834560) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID108834560
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C19H26N4O/c1-4-16(3)21-19(24)17(13-20)14-22-8-10-23(11-9-22)18-7-5-6-15(2)12-18/h5-7,12,14,16H,4,8-11H2,1-3H3,(H,21,24)/b17-14-
InChIKeyDYJGEVJAGGGLNF-VKAVYKQESA-N
XLogP2.44
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108834578
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108860215
(Z)-2-cyano-N-(1-phenylethyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108840162
butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108856116
(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
CID 108834405
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847176
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414
1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108834334

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide (CID 108834560) is (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is DYJGEVJAGGGLNF-VKAVYKQESA-N. The full InChI is InChI=1S/C19H26N4O/c1-4-16(3)21-19(24)17(13-20)14-22-8-10-23(11-9-22)18-7-5-6-15(2)12-18/h5-7,12,14,16H,4,8-11H2,1-3H3,(H,21,24)/b17-14-.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide?
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 326.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108834560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).