2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide

C24H31N5O3 — CID 55842996

IUPAC2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC(CNC(C)=O)CC2)cc1
InChIInChI=1S/C24H31N5O3/c1-16-17(2)29(20-5-7-21(32-4)8-6-20)24(22(16)13-25)27-23(31)15-28-11-9-19(10-12-28)14-26-18(3)30/h5-8,19H,9-12,14-15H2,1-4H3,(H,26,30)(H,27,31)
InChIKeySUDWRFVGOGPNJH-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.76
Rot. Bonds7

About 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide

2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 55842996) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
PubChem CID55842996
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC(CNC(C)=O)CC2)cc1
InChIInChI=1S/C24H31N5O3/c1-16-17(2)29(20-5-7-21(32-4)8-6-20)24(22(16)13-25)27-23(31)15-28-11-9-19(10-12-28)14-26-18(3)30/h5-8,19H,9-12,14-15H2,1-4H3,(H,26,30)(H,27,31)
InChIKeySUDWRFVGOGPNJH-UHFFFAOYSA-N
XLogP2.76
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 18131925
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(methylamino)acetamide
CID 18131908
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
CID 51119050
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 38065583
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide
CID 18132003
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 35800993
2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34433084
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17437206
4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37195487
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 35800746
N-(2-chlorophenyl)-2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]acetamide
CID 38172110

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The IUPAC name of 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide (CID 55842996) is 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The canonical SMILES for 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide is COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC(CNC(C)=O)CC2)cc1.
What is the InChIKey of 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The InChIKey is SUDWRFVGOGPNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-17(2)29(20-5-7-21(32-4)8-6-20)24(22(16)13-25)27-23(31)15-28-11-9-19(10-12-28)14-26-18(3)30/h5-8,19H,9-12,14-15H2,1-4H3,(H,26,30)(H,27,31).
What are the key properties of 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 55842996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).