(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

C19H27N5O — CID 108833760

IUPAC(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C19H27N5O/c1-3-4-9-21-19(25)16(14-20)15-22-17-5-7-18(8-6-17)24-12-10-23(2)11-13-24/h5-8,15,22H,3-4,9-13H2,1-2H3,(H,21,25)/b16-15-
InChIKeyZSRYZBXHKHIHIU-NXVVXOECSA-N
MW341.46 g/mol
LogP2.17
Rot. Bonds7

About (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (PubChem CID 108833760) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
PubChem CID108833760
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C19H27N5O/c1-3-4-9-21-19(25)16(14-20)15-22-17-5-7-18(8-6-17)24-12-10-23(2)11-13-24/h5-8,15,22H,3-4,9-13H2,1-2H3,(H,21,25)/b16-15-
InChIKeyZSRYZBXHKHIHIU-NXVVXOECSA-N
XLogP2.17
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108817006
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108863096
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108860495
(Z)-2-cyano-N-(2-phenylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835242
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (CID 108833760) is (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is CCCCNC(=O)/C(C#N)=C\Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The InChIKey is ZSRYZBXHKHIHIU-NXVVXOECSA-N. The full InChI is InChI=1S/C19H27N5O/c1-3-4-9-21-19(25)16(14-20)15-22-17-5-7-18(8-6-17)24-12-10-23(2)11-13-24/h5-8,15,22H,3-4,9-13H2,1-2H3,(H,21,25)/b16-15-.
What are the key properties of (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide has a molecular weight of 341.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108833760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).