2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide

C19H29N3O2 — CID 111448054

IUPAC2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)NCC(C)CC(C)O)c1C
InChIInChI=1S/C19H29N3O2/c1-6-7-22-14(3)9-17(16(22)5)10-18(11-20)19(24)21-12-13(2)8-15(4)23/h9-10,13,15,23H,6-8,12H2,1-5H3,(H,21,24)
InChIKeyWMLWKAMNCNSQCW-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.95
Rot. Bonds8

About 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide

2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide (PubChem CID 111448054) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
PubChem CID111448054
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)NCC(C)CC(C)O)c1C
InChIInChI=1S/C19H29N3O2/c1-6-7-22-14(3)9-17(16(22)5)10-18(11-20)19(24)21-12-13(2)8-15(4)23/h9-10,13,15,23H,6-8,12H2,1-5H3,(H,21,24)
InChIKeyWMLWKAMNCNSQCW-UHFFFAOYSA-N
XLogP2.95
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
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)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 111486338
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide
CID 78772632
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(2-fluorophenyl)ethyl]prop-2-enamide
CID 33195892
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(N-methylanilino)ethyl]prop-2-enamide
CID 55447215
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide (CID 111448054) is 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide is CCCn1c(C)cc(C=C(C#N)C(=O)NCC(C)CC(C)O)c1C.
What is the InChIKey of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
The InChIKey is WMLWKAMNCNSQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-6-7-22-14(3)9-17(16(22)5)10-18(11-20)19(24)21-12-13(2)8-15(4)23/h9-10,13,15,23H,6-8,12H2,1-5H3,(H,21,24).
What are the key properties of 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide?
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide has a molecular weight of 331.46 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide is sourced from PubChem (CID 111448054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).