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

C28H27BrN4O — CID 108832736

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
SMILESCc1cc(N/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C28H27BrN4O/c1-21-18-25(12-13-26(21)29)31-20-24(19-30)28(34)33-16-14-32(15-17-33)27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18,20,27,31H,14-17H2,1H3/b24-20-
InChIKeyIKDGXRCPEOESDF-GFMRDNFCSA-N
MW515.46 g/mol
LogP5.51
Rot. Bonds6

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

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile (PubChem CID 108832736) has the molecular formula C28H27BrN4O and a molecular weight of 515.46 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
PubChem CID108832736
Molecular FormulaC28H27BrN4O
Molecular Weight515.46 g/mol
Exact Mass514.14
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
SMILESCc1cc(N/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C28H27BrN4O/c1-21-18-25(12-13-26(21)29)31-20-24(19-30)28(34)33-16-14-32(15-17-33)27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18,20,27,31H,14-17H2,1H3/b24-20-
InChIKeyIKDGXRCPEOESDF-GFMRDNFCSA-N
XLogP5.51
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.51
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)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831994
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108838311
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535
(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-hydroxy-5-methylanilino)prop-2-enenitrile
CID 108832600
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-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834967
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2,5-dichloroanilino)prop-2-enenitrile
CID 108832462
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile (CID 108832736) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile is Cc1cc(N/C=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Br.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile?
The InChIKey is IKDGXRCPEOESDF-GFMRDNFCSA-N. The full InChI is InChI=1S/C28H27BrN4O/c1-21-18-25(12-13-26(21)29)31-20-24(19-30)28(34)33-16-14-32(15-17-33)27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18,20,27,31H,14-17H2,1H3/b24-20-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile has a molecular weight of 515.46 g/mol, XLogP of 5.51, 6 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-(4-bromo-3-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 108832736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).