2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide

C18H22N4O — CID 100769247

IUPAC2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide
SMILESCC(C)CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1
InChIInChI=1S/C18H22N4O/c1-13(2)8-9-17-16(20)10-15(11-19)22(17)12-18(23)21-14-6-4-3-5-7-14/h3-7,10,13H,8-9,12,20H2,1-2H3,(H,21,23)
InChIKeyLGGLCOABGVCSND-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.17
Rot. Bonds6

About 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide

2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide (PubChem CID 100769247) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide
PubChem CID100769247
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide
SMILESCC(C)CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1
InChIInChI=1S/C18H22N4O/c1-13(2)8-9-17-16(20)10-15(11-19)22(17)12-18(23)21-14-6-4-3-5-7-14/h3-7,10,13H,8-9,12,20H2,1-2H3,(H,21,23)
InChIKeyLGGLCOABGVCSND-UHFFFAOYSA-N
XLogP3.17
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-amino-5-cyano-2-ethylpyrrol-1-yl)-N-(4-fluorophenyl)acetamide
CID 100769365
2-(3-amino-5-cyano-2-pentylpyrrol-1-yl)-N-(2-fluorophenyl)acetamide
CID 100769331
2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
CID 100768697
2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-phenylacetamide
CID 37280943
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
4-amino-5-benzyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 100768878
ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
CID 57089788
N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
CID 108951873
2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 25330591
2-[[(2S)-5-methylhexan-2-yl]amino]-N-phenylacetamide
CID 95357768
(4R)-4-hydroxy-N-phenylhexanamide
CID 155936166

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide (CID 100769247) is 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide is CC(C)CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide?
The InChIKey is LGGLCOABGVCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13(2)8-9-17-16(20)10-15(11-19)22(17)12-18(23)21-14-6-4-3-5-7-14/h3-7,10,13H,8-9,12,20H2,1-2H3,(H,21,23).
What are the key properties of 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide?
2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide has a molecular weight of 310.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-cyano-2-(3-methylbutyl)pyrrol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100769247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).