3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

C14H27N3O — CID 62668546

IUPAC3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(CN)C(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C14H27N3O/c1-12(10-15)14(18)17-8-4-13(5-9-17)11-16-6-2-3-7-16/h12-13H,2-11,15H2,1H3
InChIKeyWSQRUWSOCZIVIK-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.92
Rot. Bonds4

About 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 62668546) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID62668546
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(CN)C(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C14H27N3O/c1-12(10-15)14(18)17-8-4-13(5-9-17)11-16-6-2-3-7-16/h12-13H,2-11,15H2,1H3
InChIKeyWSQRUWSOCZIVIK-UHFFFAOYSA-N
XLogP0.92
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(methylamino)-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 79201986
2-methyl-3-(methylamino)-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119851917
2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119851877
3-(ethylamino)-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62854000
4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 61059386
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 103155298
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120595485
2-methyl-3-(methylamino)-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 119894722
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate
CID 95977915
2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
CID 63009103
2-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-amine
CID 55141477

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 62668546) is 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is CC(CN)C(=O)N1CCC(CN2CCCC2)CC1.
What is the InChIKey of 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is WSQRUWSOCZIVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-12(10-15)14(18)17-8-4-13(5-9-17)11-16-6-2-3-7-16/h12-13H,2-11,15H2,1H3.
What are the key properties of 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 253.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 62668546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).