4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one

C17H33N3O2 — CID 120596449

IUPAC4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCCC(CN2CCCCCC2)C1
InChIInChI=1S/C17H33N3O2/c1-22-16(12-18)11-17(21)20-10-6-7-15(14-20)13-19-8-4-2-3-5-9-19/h15-16H,2-14,18H2,1H3
InChIKeyRBEQSVVFESVDPU-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.46
Rot. Bonds6

About 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one

4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one (PubChem CID 120596449) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one
PubChem CID120596449
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCCC(CN2CCCCCC2)C1
InChIInChI=1S/C17H33N3O2/c1-22-16(12-18)11-17(21)20-10-6-7-15(14-20)13-19-8-4-2-3-5-9-19/h15-16H,2-14,18H2,1H3
InChIKeyRBEQSVVFESVDPU-UHFFFAOYSA-N
XLogP1.46
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 103155298
4-amino-3-methoxy-1-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 120596115
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120595485
4-amino-1-(3-hydroxypiperidin-1-yl)-3-methoxybutan-1-one
CID 103154344
1-(4-amino-3-methoxybutanoyl)-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 120591034
4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 103155852
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 103156847
4-amino-3-methoxy-1-(4-methylazepan-1-yl)butan-1-one
CID 103155888
4-amino-3-methoxy-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one
CID 120594917
4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120592110
4-amino-3-methoxy-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103532964
1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875753

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one (CID 120596449) is 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one is COC(CN)CC(=O)N1CCCC(CN2CCCCCC2)C1.
What is the InChIKey of 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one?
The InChIKey is RBEQSVVFESVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-22-16(12-18)11-17(21)20-10-6-7-15(14-20)13-19-8-4-2-3-5-9-19/h15-16H,2-14,18H2,1H3.
What are the key properties of 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one?
4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 311.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 120596449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).