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

C27H25N5O3 — CID 108832535

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H25N5O3/c28-19-23(20-29-24-11-13-25(14-12-24)32(34)35)27(33)31-17-15-30(16-18-31)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,20,26,29H,15-18H2/b23-20-
InChIKeyLXAGOHJUHPMXOE-ATJXCDBQSA-N
MW467.53 g/mol
LogP4.35
Rot. Bonds7

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

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile (PubChem CID 108832535) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
PubChem CID108832535
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H25N5O3/c28-19-23(20-29-24-11-13-25(14-12-24)32(34)35)27(33)31-17-15-30(16-18-31)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,20,26,29H,15-18H2/b23-20-
InChIKeyLXAGOHJUHPMXOE-ATJXCDBQSA-N
XLogP4.35
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238
(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-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 2933426
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
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-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
CID 108832792
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2,5-dichloroanilino)prop-2-enenitrile
CID 108832462
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-hydroxy-5-methylanilino)prop-2-enenitrile
CID 108832600

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile (CID 108832535) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile is N#C/C(=C/Nc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile?
The InChIKey is LXAGOHJUHPMXOE-ATJXCDBQSA-N. The full InChI is InChI=1S/C27H25N5O3/c28-19-23(20-29-24-11-13-25(14-12-24)32(34)35)27(33)31-17-15-30(16-18-31)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,20,26,29H,15-18H2/b23-20-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile has a molecular weight of 467.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 108832535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).