1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide

C25H30N4O2 — CID 46658002

IUPAC1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1C
InChIInChI=1S/C25H30N4O2/c1-4-12-29-18(2)14-21(19(29)3)15-22(16-26)25(31)28-13-8-9-20(17-28)24(30)27-23-10-6-5-7-11-23/h5-7,10-11,14-15,20H,4,8-9,12-13,17H2,1-3H3,(H,27,30)/b22-15+
InChIKeyRGJZOWOYNMRDRZ-PXLXIMEGSA-N
MW418.54 g/mol
LogP4.30
Rot. Bonds6

About 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide

1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 46658002) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
PubChem CID46658002
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1C
InChIInChI=1S/C25H30N4O2/c1-4-12-29-18(2)14-21(19(29)3)15-22(16-26)25(31)28-13-8-9-20(17-28)24(30)27-23-10-6-5-7-11-23/h5-7,10-11,14-15,20H,4,8-9,12-13,17H2,1-3H3,(H,27,30)/b22-15+
InChIKeyRGJZOWOYNMRDRZ-PXLXIMEGSA-N
XLogP4.30
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.30
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'}

Analyze 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 132971028
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819484
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 78769069
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
CID 110883890
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 27968344
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
1-N-phenyl-3-N-(4-propylphenyl)piperidine-1,3-dicarboxamide
CID 24503682
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide (CID 46658002) is 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1C.
What is the InChIKey of 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is RGJZOWOYNMRDRZ-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-12-29-18(2)14-21(19(29)3)15-22(16-26)25(31)28-13-8-9-20(17-28)24(30)27-23-10-6-5-7-11-23/h5-7,10-11,14-15,20H,4,8-9,12-13,17H2,1-3H3,(H,27,30)/b22-15+.
What are the key properties of 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide?
1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 46658002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).