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

C25H30N4O2 — CID 108828230

IUPAC(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C25H30N4O2/c1-3-4-7-20-10-12-22(13-11-20)27-25(30)21(18-26)19-28-14-16-29(17-15-28)23-8-5-6-9-24(23)31-2/h5-6,8-13,19H,3-4,7,14-17H2,1-2H3,(H,27,30)/b21-19-
InChIKeyWWYVZXJADZCGPZ-VZCXRCSSSA-N
MW418.54 g/mol
LogP4.21
Rot. Bonds8

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

(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 108828230) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID108828230
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C25H30N4O2/c1-3-4-7-20-10-12-22(13-11-20)27-25(30)21(18-26)19-28-14-16-29(17-15-28)23-8-5-6-9-24(23)31-2/h5-6,8-13,19H,3-4,7,14-17H2,1-2H3,(H,27,30)/b21-19-
InChIKeyWWYVZXJADZCGPZ-VZCXRCSSSA-N
XLogP4.21
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 108836765
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 108853485
3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
CID 108817790
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108828149
(Z)-2-cyano-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108831570
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815566
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861269
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide (CID 108828230) is (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is WWYVZXJADZCGPZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-4-7-20-10-12-22(13-11-20)27-25(30)21(18-26)19-28-14-16-29(17-15-28)23-8-5-6-9-24(23)31-2/h5-6,8-13,19H,3-4,7,14-17H2,1-2H3,(H,27,30)/b21-19-.
What are the key properties of (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide?
(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 418.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108828230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).