(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide

C19H24N4O — CID 46547542

IUPAC(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)NC2CCCCCCC2)cc(C#N)n1C
InChIInChI=1S/C19H24N4O/c1-14-15(11-18(13-21)23(14)2)10-16(12-20)19(24)22-17-8-6-4-3-5-7-9-17/h10-11,17H,3-9H2,1-2H3,(H,22,24)/b16-10+
InChIKeyVKJXGICQZZRUSQ-MHWRWJLKSA-N
MW324.43 g/mol
LogP3.34
Rot. Bonds3

About (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide (PubChem CID 46547542) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
PubChem CID46547542
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
SMILESCc1c(/C=C(\C#N)C(=O)NC2CCCCCCC2)cc(C#N)n1C
InChIInChI=1S/C19H24N4O/c1-14-15(11-18(13-21)23(14)2)10-16(12-20)19(24)22-17-8-6-4-3-5-7-9-17/h10-11,17H,3-9H2,1-2H3,(H,22,24)/b16-10+
InChIKeyVKJXGICQZZRUSQ-MHWRWJLKSA-N
XLogP3.34
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.34
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'}

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Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 32955139
2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 3432072
(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide
CID 21234204
(Z)-2-cyano-N-cyclohexyl-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)prop-2-enamide
CID 126242063
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 75312618
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196589
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 4562438
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
CID 167829340

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide (CID 46547542) is (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide is Cc1c(/C=C(\C#N)C(=O)NC2CCCCCCC2)cc(C#N)n1C.
What is the InChIKey of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide?
The InChIKey is VKJXGICQZZRUSQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H24N4O/c1-14-15(11-18(13-21)23(14)2)10-16(12-20)19(24)22-17-8-6-4-3-5-7-9-17/h10-11,17H,3-9H2,1-2H3,(H,22,24)/b16-10+.
What are the key properties of (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide?
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide has a molecular weight of 324.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide is sourced from PubChem (CID 46547542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).