(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile

C21H22N4O — CID 108819996

IUPAC(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCNCC1
InChIInChI=1S/C21H22N4O/c22-15-19(21(26)24-13-11-23-12-14-24)17-25(20-9-5-2-6-10-20)16-18-7-3-1-4-8-18/h1-10,17,23H,11-14,16H2/b19-17-
InChIKeyGNFKQNABKDXCJE-ZPHPHTNESA-N
MW346.43 g/mol
LogP2.53
Rot. Bonds5

About (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108819996) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108819996
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCNCC1
InChIInChI=1S/C21H22N4O/c22-15-19(21(26)24-13-11-23-12-14-24)17-25(20-9-5-2-6-10-20)16-18-7-3-1-4-8-18/h1-10,17,23H,11-14,16H2/b19-17-
InChIKeyGNFKQNABKDXCJE-ZPHPHTNESA-N
XLogP2.53
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.53
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-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819929
ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831170
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
CID 108819979
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(N-ethylanilino)prop-2-enenitrile
CID 108863886
2-[(N-benzylanilino)methylidene]propanedinitrile
CID 21489632
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863102
(Z)-3-(N-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843698
(Z)-3-[benzyl(ethyl)amino]-2-(4-benzylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861563

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108819996) is (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)N1CCNCC1.
What is the InChIKey of (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GNFKQNABKDXCJE-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H22N4O/c22-15-19(21(26)24-13-11-23-12-14-24)17-25(20-9-5-2-6-10-20)16-18-7-3-1-4-8-18/h1-10,17,23H,11-14,16H2/b19-17-.
What are the key properties of (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 346.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108819996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).