2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone

C20H34N4O2 — CID 119836889

IUPAC2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H34N4O2/c21-19-16-6-5-15(13-16)18(19)20(26)24-11-9-22(10-12-24)14-17(25)23-7-3-1-2-4-8-23/h15-16,18-19H,1-14,21H2
InChIKeyJVDGUCRDUXGFIP-UHFFFAOYSA-N
MW362.52 g/mol
LogP0.91
Rot. Bonds3

About 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone

2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone (PubChem CID 119836889) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
PubChem CID119836889
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H34N4O2/c21-19-16-6-5-15(13-16)18(19)20(26)24-11-9-22(10-12-24)14-17(25)23-7-3-1-2-4-8-23/h15-16,18-19H,1-14,21H2
InChIKeyJVDGUCRDUXGFIP-UHFFFAOYSA-N
XLogP0.91
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone with MolForge

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Related Compounds

2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone;dihydrochloride
CID 119837255
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 119876003
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119399343
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843973
2-[1-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 119879438
2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119844119
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754744
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone
CID 122557295
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119894699
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844122
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 119840168
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 119876001

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone (CID 119836889) is 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone is NC1C2CCC(C2)C1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is JVDGUCRDUXGFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c21-19-16-6-5-15(13-16)18(19)20(26)24-11-9-22(10-12-24)14-17(25)23-7-3-1-2-4-8-23/h15-16,18-19H,1-14,21H2.
What are the key properties of 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone?
2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 362.52 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 119836889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).