1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one

C18H33N3O2 — CID 119517575

IUPAC1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCCC(C(=O)N2CCC(C(C)N)CC2)C1
InChIInChI=1S/C18H33N3O2/c1-4-13(2)17(22)21-9-5-6-16(12-21)18(23)20-10-7-15(8-11-20)14(3)19/h13-16H,4-12,19H2,1-3H3
InChIKeyIVTSEOXOSCRWQG-UHFFFAOYSA-N
MW323.48 g/mol
LogP1.86
Rot. Bonds4

About 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one

1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one (PubChem CID 119517575) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
PubChem CID119517575
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCCC(C(=O)N2CCC(C(C)N)CC2)C1
InChIInChI=1S/C18H33N3O2/c1-4-13(2)17(22)21-9-5-6-16(12-21)18(23)20-10-7-15(8-11-20)14(3)19/h13-16H,4-12,19H2,1-3H3
InChIKeyIVTSEOXOSCRWQG-UHFFFAOYSA-N
XLogP1.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[3-[4-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 119560583
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119435128
1-[3-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 119622385
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
1-[3-[2-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 119466888
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 120809891
2-methyl-1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 120997739
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119520839
[4-(1-aminoethyl)piperidin-1-yl]-[1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 119517024
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclooctylmethanone
CID 112630786
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 119516771

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one (CID 119517575) is 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCCC(C(=O)N2CCC(C(C)N)CC2)C1.
What is the InChIKey of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
The InChIKey is IVTSEOXOSCRWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-4-13(2)17(22)21-9-5-6-16(12-21)18(23)20-10-7-15(8-11-20)14(3)19/h13-16H,4-12,19H2,1-3H3.
What are the key properties of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one?
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one has a molecular weight of 323.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 119517575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).