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

C24H25N5O — CID 108832792

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
SMILESN#CCCN/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25N5O/c25-12-7-13-27-19-22(18-26)24(30)29-16-14-28(15-17-29)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,23,27H,7,13-17H2/b22-19-
InChIKeyJUWPMJPOJXMJAT-QOCHGBHMSA-N
MW399.50 g/mol
LogP2.83
Rot. Bonds7

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

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile (PubChem CID 108832792) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
PubChem CID108832792
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
SMILESN#CCCN/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25N5O/c25-12-7-13-27-19-22(18-26)24(30)29-16-14-28(15-17-29)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,23,27H,7,13-17H2/b22-19-
InChIKeyJUWPMJPOJXMJAT-QOCHGBHMSA-N
XLogP2.83
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxypentylamino)prop-2-enenitrile
CID 108832626
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(3-phenylpropylamino)prop-2-enenitrile
CID 108832789
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile
CID 108832739
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-[(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-benzhydrylpiperazine-1-carbonyl)-3-(2,5-dichloroanilino)prop-2-enenitrile
CID 108832462
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832740

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile (CID 108832792) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile is N#CCCN/C=C(/C#N)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile?
The InChIKey is JUWPMJPOJXMJAT-QOCHGBHMSA-N. The full InChI is InChI=1S/C24H25N5O/c25-12-7-13-27-19-22(18-26)24(30)29-16-14-28(15-17-29)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,23,27H,7,13-17H2/b22-19-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile has a molecular weight of 399.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile is sourced from PubChem (CID 108832792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).