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

C19H27N3O — CID 132971028

IUPAC(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCC(C)C2)c1C
InChIInChI=1S/C19H27N3O/c1-5-8-22-15(3)10-17(16(22)4)11-18(12-20)19(23)21-9-6-7-14(2)13-21/h10-11,14H,5-9,13H2,1-4H3/b18-11+
InChIKeyNZBCNUOZZYUSBU-WOJGMQOQSA-N
MW313.45 g/mol
LogP3.68
Rot. Bonds4

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

(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 132971028) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID132971028
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCC(C)C2)c1C
InChIInChI=1S/C19H27N3O/c1-5-8-22-15(3)10-17(16(22)4)11-18(12-20)19(23)21-9-6-7-14(2)13-21/h10-11,14H,5-9,13H2,1-4H3/b18-11+
InChIKeyNZBCNUOZZYUSBU-WOJGMQOQSA-N
XLogP3.68
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.68
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-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819484
1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 46658002
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
CID 110883890
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
[(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
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819489

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 132971028) is (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile is CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCC(C)C2)c1C.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is NZBCNUOZZYUSBU-WOJGMQOQSA-N. The full InChI is InChI=1S/C19H27N3O/c1-5-8-22-15(3)10-17(16(22)4)11-18(12-20)19(23)21-9-6-7-14(2)13-21/h10-11,14H,5-9,13H2,1-4H3/b18-11+.
What are the key properties of (E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 313.45 g/mol, XLogP of 3.68, 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-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 132971028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).