(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile

C28H35N5O — CID 108832496

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile
SMILESCN1CCC(N(C)/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H35N5O/c1-30-15-13-26(14-16-30)31(2)22-25(21-29)28(34)33-19-17-32(18-20-33)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,26-27H,13-20H2,1-2H3/b25-22-
InChIKeyNHTIYXLUTBIQIA-LVWGJNHUSA-N
MW457.62 g/mol
LogP3.35
Rot. Bonds6

About (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile (PubChem CID 108832496) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile
PubChem CID108832496
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile
SMILESCN1CCC(N(C)/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H35N5O/c1-30-15-13-26(14-16-30)31(2)22-25(21-29)28(34)33-19-17-32(18-20-33)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,26-27H,13-20H2,1-2H3/b25-22-
InChIKeyNHTIYXLUTBIQIA-LVWGJNHUSA-N
XLogP3.35
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.35
H-Bond Donors ≤ 50
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'}

Analyze (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831735
2-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108832513
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108832637
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830251
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
CID 108832792
(Z)-3-(1-adamantylamino)-2-(4-benzhydrylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108832696
ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108832704
(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820584
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile (CID 108832496) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile is CN1CCC(N(C)/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile?
The InChIKey is NHTIYXLUTBIQIA-LVWGJNHUSA-N. The full InChI is InChI=1S/C28H35N5O/c1-30-15-13-26(14-16-30)31(2)22-25(21-29)28(34)33-19-17-32(18-20-33)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,26-27H,13-20H2,1-2H3/b25-22-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile has a molecular weight of 457.62 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 108832496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).