(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

C28H34N4O — CID 108830251

IUPAC(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C28H34N4O/c1-30(26-15-9-4-10-16-26)28(33)25(21-29)22-31-17-19-32(20-18-31)27(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-14,22,26-27H,4,9-10,15-20H2,1H3/b25-22-
InChIKeyNBWGZAKSQGIQJN-LVWGJNHUSA-N
MW442.61 g/mol
LogP4.59
Rot. Bonds6

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 108830251) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID108830251
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C28H34N4O/c1-30(26-15-9-4-10-16-26)28(33)25(21-29)22-31-17-19-32(20-18-31)27(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-14,22,26-27H,4,9-10,15-20H2,1H3/b25-22-
InChIKeyNBWGZAKSQGIQJN-LVWGJNHUSA-N
XLogP4.59
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
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'}

Analyze (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108830249
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844338
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831735
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830342
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832496
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820568
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827279
(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108856264
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (CID 108830251) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is CN(C(=O)/C(C#N)=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1.
What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is NBWGZAKSQGIQJN-LVWGJNHUSA-N. The full InChI is InChI=1S/C28H34N4O/c1-30(26-15-9-4-10-16-26)28(33)25(21-29)22-31-17-19-32(20-18-31)27(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-14,22,26-27H,4,9-10,15-20H2,1H3/b25-22-.
What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 442.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 108830251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).