1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

C21H28N2O2 — CID 110721211

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(n3c(C)ccc3C)CC2)c1
InChIInChI=1S/C21H28N2O2/c1-16-7-8-17(2)23(16)19-11-13-22(14-12-19)21(24)10-9-18-5-4-6-20(15-18)25-3/h4-8,15,19H,9-14H2,1-3H3
InChIKeyHXRPYLUXAIEVEU-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 110721211) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID110721211
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(n3c(C)ccc3C)CC2)c1
InChIInChI=1S/C21H28N2O2/c1-16-7-8-17(2)23(16)19-11-13-22(14-12-19)21(24)10-9-18-5-4-6-20(15-18)25-3/h4-8,15,19H,9-14H2,1-3H3
InChIKeyHXRPYLUXAIEVEU-UHFFFAOYSA-N
XLogP3.91
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]benzamide
CID 24575446
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclobutanecarboxamide
CID 110822113
3-(3-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398756
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47836658

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (CID 110721211) is 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCC(n3c(C)ccc3C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is HXRPYLUXAIEVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-7-8-17(2)23(16)19-11-13-22(14-12-19)21(24)10-9-18-5-4-6-20(15-18)25-3/h4-8,15,19H,9-14H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 110721211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).