(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile

C28H28N4O — CID 108832506

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
SMILESN#C/C(=C/NCc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c29-20-26(22-30-21-23-10-4-1-5-11-23)28(33)32-18-16-31(17-19-32)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,22,27,30H,16-19,21H2/b26-22-
InChIKeyWAVFOPAKUUSTBD-ROMGYVFFSA-N
MW436.56 g/mol
LogP4.12
Rot. Bonds7

About (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile (PubChem CID 108832506) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
PubChem CID108832506
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
SMILESN#C/C(=C/NCc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c29-20-26(22-30-21-23-10-4-1-5-11-23)28(33)32-18-16-31(17-19-32)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,22,27,30H,16-19,21H2/b26-22-
InChIKeyWAVFOPAKUUSTBD-ROMGYVFFSA-N
XLogP4.12
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.12
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-(4-benzhydrylpiperazine-1-carbonyl)-3-(3-phenylpropylamino)prop-2-enenitrile
CID 108832789
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
CID 108832792
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(5-hydroxypentylamino)prop-2-enenitrile
CID 108832626
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-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832740
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile
CID 108832739
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535
(Z)-3-(1-adamantylamino)-2-(4-benzhydrylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108832696
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile (CID 108832506) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile is N#C/C(=C/NCc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile?
The InChIKey is WAVFOPAKUUSTBD-ROMGYVFFSA-N. The full InChI is InChI=1S/C28H28N4O/c29-20-26(22-30-21-23-10-4-1-5-11-23)28(33)32-18-16-31(17-19-32)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,22,27,30H,16-19,21H2/b26-22-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile has a molecular weight of 436.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile is sourced from PubChem (CID 108832506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).