(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C18H25N3O — CID 94335741

IUPAC(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCCC2)c1C
InChIInChI=1S/C18H25N3O/c1-4-8-21-14(2)11-16(15(21)3)12-17(13-19)18(22)20-9-6-5-7-10-20/h11-12H,4-10H2,1-3H3/b17-12+
InChIKeyKIEPWDDRSPMNMV-SFQUDFHCSA-N
MW299.42 g/mol
LogP3.43
Rot. Bonds4

About (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 94335741) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID94335741
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCCC2)c1C
InChIInChI=1S/C18H25N3O/c1-4-8-21-14(2)11-16(15(21)3)12-17(13-19)18(22)20-9-6-5-7-10-20/h11-12H,4-10H2,1-3H3/b17-12+
InChIKeyKIEPWDDRSPMNMV-SFQUDFHCSA-N
XLogP3.43
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
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

(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 132971028
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558198
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 46658002
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
CID 110883890
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819484
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769563
2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 94335741) is (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCCC2)c1C.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is KIEPWDDRSPMNMV-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-8-21-14(2)11-16(15(21)3)12-17(13-19)18(22)20-9-6-5-7-10-20/h11-12H,4-10H2,1-3H3/b17-12+.
What are the key properties of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 299.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 94335741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).