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

C30H32N4O — CID 108832460

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32N4O/c1-23(2)27-15-9-10-16-28(27)32-22-26(21-31)30(35)34-19-17-33(18-20-34)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,22-23,29,32H,17-20H2,1-2H3/b26-22-
InChIKeyRYXLJUYEGYAOGC-ROMGYVFFSA-N
MW464.61 g/mol
LogP5.56
Rot. Bonds7

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

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile (PubChem CID 108832460) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
PubChem CID108832460
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32N4O/c1-23(2)27-15-9-10-16-28(27)32-22-26(21-31)30(35)34-19-17-33(18-20-34)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,22-23,29,32H,17-20H2,1-2H3/b26-22-
InChIKeyRYXLJUYEGYAOGC-ROMGYVFFSA-N
XLogP5.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.56
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-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
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-hydroxy-5-methylanilino)prop-2-enenitrile
CID 108832600
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2,5-dichloroanilino)prop-2-enenitrile
CID 108832462
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
CID 108832792
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108832736
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enenitrile
CID 108832524
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(3-phenylpropylamino)prop-2-enenitrile
CID 108832789
(Z)-3-(1-adamantylamino)-2-(4-benzhydrylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108832696

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile (CID 108832460) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile is CC(C)c1ccccc1N/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The InChIKey is RYXLJUYEGYAOGC-ROMGYVFFSA-N. The full InChI is InChI=1S/C30H32N4O/c1-23(2)27-15-9-10-16-28(27)32-22-26(21-31)30(35)34-19-17-33(18-20-34)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,22-23,29,32H,17-20H2,1-2H3/b26-22-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile has a molecular weight of 464.61 g/mol, XLogP of 5.56, 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-(2-propan-2-ylanilino)prop-2-enenitrile is sourced from PubChem (CID 108832460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).