N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide

C19H29N4O2+ — CID 9276079

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCOCC2)n(C2CCCCC2)c1C
InChIInChI=1S/C19H28N4O2/c1-14-15(2)23(16-6-4-3-5-7-16)19(17(14)12-20)21-18(24)13-22-8-10-25-11-9-22/h16H,3-11,13H2,1-2H3,(H,21,24)/p+1
InChIKeyAHRVLSHUKZFPBU-UHFFFAOYSA-O
MW345.47 g/mol
LogP1.34
Rot. Bonds4

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide (PubChem CID 9276079) has the molecular formula C19H29N4O2+ and a molecular weight of 345.47 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide
PubChem CID9276079
Molecular FormulaC19H29N4O2+
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCOCC2)n(C2CCCCC2)c1C
InChIInChI=1S/C19H28N4O2/c1-14-15(2)23(16-6-4-3-5-7-16)19(17(14)12-20)21-18(24)13-22-8-10-25-11-9-22/h16H,3-11,13H2,1-2H3,(H,21,24)/p+1
InChIKeyAHRVLSHUKZFPBU-UHFFFAOYSA-O
XLogP1.34
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 9276596
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CID 111334026
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 24507148
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-(2,2-dimethylmorpholin-4-yl)acetamide
CID 37403534
4-O-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42478964
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 16599323
2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589930
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 24523361
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 24506657
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CID 9432348

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide (CID 9276079) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide is Cc1c(C#N)c(NC(=O)C[NH+]2CCOCC2)n(C2CCCCC2)c1C.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide?
The InChIKey is AHRVLSHUKZFPBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O2/c1-14-15(2)23(16-6-4-3-5-7-16)19(17(14)12-20)21-18(24)13-22-8-10-25-11-9-22/h16H,3-11,13H2,1-2H3,(H,21,24)/p+1.
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide has a molecular weight of 345.47 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ium-4-ylacetamide is sourced from PubChem (CID 9276079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).