(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile

C24H28N4O — CID 24632316

IUPAC(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C24H28N4O/c1-18-14-21(19(2)28(18)23-8-9-23)15-22(16-25)24(29)27-12-10-26(11-13-27)17-20-6-4-3-5-7-20/h3-7,14-15,23H,8-13,17H2,1-2H3/b22-15+
InChIKeySMJDTHBDPABDHG-PXLXIMEGSA-N
MW388.52 g/mol
LogP3.69
Rot. Bonds5

About (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile

(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 24632316) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
PubChem CID24632316
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C24H28N4O/c1-18-14-21(19(2)28(18)23-8-9-23)15-22(16-25)24(29)27-12-10-26(11-13-27)17-20-6-4-3-5-7-20/h3-7,14-15,23H,8-13,17H2,1-2H3/b22-15+
InChIKeySMJDTHBDPABDHG-PXLXIMEGSA-N
XLogP3.69
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile
CID 24672024
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(4-benzylpiperazin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 36677795
[2-(N-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712765
(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
CID 47023347
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24675883
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86882809
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712665
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 24675873

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile (CID 24632316) is (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1C1CC1.
What is the InChIKey of (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is SMJDTHBDPABDHG-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H28N4O/c1-18-14-21(19(2)28(18)23-8-9-23)15-22(16-25)24(29)27-12-10-26(11-13-27)17-20-6-4-3-5-7-20/h3-7,14-15,23H,8-13,17H2,1-2H3/b22-15+.
What are the key properties of (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile?
(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 388.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 24632316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).