(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C23H26N4O2 — CID 47086152

IUPAC(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-29-22-9-7-19(8-10-22)16-25-23(28)21(15-24)18-27-13-11-26(12-14-27)17-20-5-3-2-4-6-20/h2-10,18H,11-14,16-17H2,1H3,(H,25,28)/b21-18-
InChIKeyMMDKPGRMHFWAQZ-UZYVYHOESA-N
MW390.49 g/mol
LogP2.54
Rot. Bonds7

About (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 47086152) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID47086152
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-29-22-9-7-19(8-10-22)16-25-23(28)21(15-24)18-27-13-11-26(12-14-27)17-20-5-3-2-4-6-20/h2-10,18H,11-14,16-17H2,1H3,(H,25,28)/b21-18-
InChIKeyMMDKPGRMHFWAQZ-UZYVYHOESA-N
XLogP2.54
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108840661
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108840880
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838987
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839061
(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839567
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 47086152) is (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is MMDKPGRMHFWAQZ-UZYVYHOESA-N. The full InChI is InChI=1S/C23H26N4O2/c1-29-22-9-7-19(8-10-22)16-25-23(28)21(15-24)18-27-13-11-26(12-14-27)17-20-5-3-2-4-6-20/h2-10,18H,11-14,16-17H2,1H3,(H,25,28)/b21-18-.
What are the key properties of (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 47086152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).