1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one

C15H29N3O3S — CID 119434466

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C15H29N3O3S/c1-13(16)14-7-2-3-11-18(14)15(19)8-6-12-22(20,21)17-9-4-5-10-17/h13-14H,2-12,16H2,1H3
InChIKeyGHBMLQBNWIGARW-UHFFFAOYSA-N
MW331.48 g/mol
LogP0.92
Rot. Bonds6

About 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one (PubChem CID 119434466) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
PubChem CID119434466
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C15H29N3O3S/c1-13(16)14-7-2-3-11-18(14)15(19)8-6-12-22(20,21)17-9-4-5-10-17/h13-14H,2-12,16H2,1H3
InChIKeyGHBMLQBNWIGARW-UHFFFAOYSA-N
XLogP0.92
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
CID 119435506
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 119630905
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 119435923
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119434682
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
3-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 119435379
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 122080228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one (CID 119434466) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one is CC(N)C1CCCCN1C(=O)CCCS(=O)(=O)N1CCCC1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The InChIKey is GHBMLQBNWIGARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-13(16)14-7-2-3-11-18(14)15(19)8-6-12-22(20,21)17-9-4-5-10-17/h13-14H,2-12,16H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one has a molecular weight of 331.48 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one is sourced from PubChem (CID 119434466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).