2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C18H18N4O — CID 787996

IUPAC2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc[nH]1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N4O/c19-14-15(13-16-5-4-8-20-16)18(23)22-11-9-21(10-12-22)17-6-2-1-3-7-17/h1-8,13,20H,9-12H2
InChIKeyXKINBSDUYSLBHG-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.27
Rot. Bonds3

About 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 787996) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID787996
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc[nH]1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N4O/c19-14-15(13-16-5-4-8-20-16)18(23)22-11-9-21(10-12-22)17-6-2-1-3-7-17/h1-8,13,20H,9-12H2
InChIKeyXKINBSDUYSLBHG-UHFFFAOYSA-N
XLogP2.27
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 2803264
(E)-3-(5-chlorothiophen-2-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1279987
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
(E)-3-(5-bromo-2-hydroxy-3-iodophenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534171
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
CID 124534190
(4-phenylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 51210665
(E)-3-(2-ethoxynaphthalen-1-yl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1356957
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1277844
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 787996) is 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc[nH]1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is XKINBSDUYSLBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-14-15(13-16-5-4-8-20-16)18(23)22-11-9-21(10-12-22)17-6-2-1-3-7-17/h1-8,13,20H,9-12H2.
What are the key properties of 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 306.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 787996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).