4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide

C14H21N3O2 — CID 111911987

IUPAC4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(CC)C(O)CNC(=O)c1cc(C#N)cn1C
InChIInChI=1S/C14H21N3O2/c1-4-11(5-2)13(18)8-16-14(19)12-6-10(7-15)9-17(12)3/h6,9,11,13,18H,4-5,8H2,1-3H3,(H,16,19)
InChIKeyDFOUREXMULSLKV-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.42
Rot. Bonds6

About 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide

4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide (PubChem CID 111911987) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide
PubChem CID111911987
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(CC)C(O)CNC(=O)c1cc(C#N)cn1C
InChIInChI=1S/C14H21N3O2/c1-4-11(5-2)13(18)8-16-14(19)12-6-10(7-15)9-17(12)3/h6,9,11,13,18H,4-5,8H2,1-3H3,(H,16,19)
InChIKeyDFOUREXMULSLKV-UHFFFAOYSA-N
XLogP1.42
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 24819634
Macrophominol
CID 10679336
N-(1-hydroxy-3,3-dimethylbutan-2-yl)-1H-pyrrole-2-carboxamide
CID 42628305
(1-Benzylpyrrol-2-yl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 53623794
[4-(2-Hydroxybutyl)piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
CID 53626017
(1-Benzylpyrrol-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 53627387
N-({(3S*,4S*)-3-hydroxy-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}methyl)-2-methylbenzamide
CID 56897452
N-[1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1H-pyrrole-2-carboxamide
CID 75433983
(3S)-3-[(1S)-1-hydroxyethyl]-2,3-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 163193973
1-(2-methoxyethyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
CID 53164548
5-{[(3R*,5R*)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile
CID 72842351
N~1~-{(3S,4S)-4-(Hydroxymethyl)-1-[(1-methyl-1H-pyrrol-2-YL)carbonyl]hexahydro-3-pyridinyl}-1-cyclopropanecarboxamide
CID 91920850

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide (CID 111911987) is 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide is CCC(CC)C(O)CNC(=O)c1cc(C#N)cn1C.
What is the InChIKey of 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is DFOUREXMULSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-11(5-2)13(18)8-16-14(19)12-6-10(7-15)9-17(12)3/h6,9,11,13,18H,4-5,8H2,1-3H3,(H,16,19).
What are the key properties of 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide?
4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 111911987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).