1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone

C20H31N3O2 — CID 46330386

IUPAC1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone
SMILESCc1cc(C)c(C(=O)N2CCC(CC(=O)N3CCCCCC3)CC2)[nH]1
InChIInChI=1S/C20H31N3O2/c1-15-13-16(2)21-19(15)20(25)23-11-7-17(8-12-23)14-18(24)22-9-5-3-4-6-10-22/h13,17,21H,3-12,14H2,1-2H3
InChIKeyLGPBQLPWTHOEQL-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.28
Rot. Bonds3

About 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone

1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone (PubChem CID 46330386) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone
PubChem CID46330386
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone
SMILESCc1cc(C)c(C(=O)N2CCC(CC(=O)N3CCCCCC3)CC2)[nH]1
InChIInChI=1S/C20H31N3O2/c1-15-13-16(2)21-19(15)20(25)23-11-7-17(8-12-23)14-18(24)22-9-5-3-4-6-10-22/h13,17,21H,3-12,14H2,1-2H3
InChIKeyLGPBQLPWTHOEQL-UHFFFAOYSA-N
XLogP3.28
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone (CID 46330386) is 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone is Cc1cc(C)c(C(=O)N2CCC(CC(=O)N3CCCCCC3)CC2)[nH]1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
The InChIKey is LGPBQLPWTHOEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-13-16(2)21-19(15)20(25)23-11-7-17(8-12-23)14-18(24)22-9-5-3-4-6-10-22/h13,17,21H,3-12,14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 46330386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).