3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one

C18H27N3O — CID 82070972

IUPAC3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1cc(CCC(=O)N2CCCC2)ccc1N1CCCCC1
InChIInChI=1S/C18H27N3O/c19-16-14-15(7-9-18(22)21-12-4-5-13-21)6-8-17(16)20-10-2-1-3-11-20/h6,8,14H,1-5,7,9-13,19H2
InChIKeyZZHRLGWWSMJGMM-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.81
Rot. Bonds4

About 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one

3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 82070972) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID82070972
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNc1cc(CCC(=O)N2CCCC2)ccc1N1CCCCC1
InChIInChI=1S/C18H27N3O/c19-16-14-15(7-9-18(22)21-12-4-5-13-21)6-8-17(16)20-10-2-1-3-11-20/h6,8,14H,1-5,7,9-13,19H2
InChIKeyZZHRLGWWSMJGMM-UHFFFAOYSA-N
XLogP2.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one
CID 39113473
3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 82153393
3-(3-amino-4-pyrrolidin-1-ylphenyl)-N,N-bis(2-methylpropyl)propanamide
CID 39131071
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
(3-amino-4-pyrrolidin-1-ylphenyl)methanol
CID 94830386
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(3-methylbutyl)propanamide
CID 39112758
3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 39112705
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-(2,3-dihydro-1H-isoindol-5-yl)-1-piperidin-1-ylpropan-1-one
CID 115104716
3-(3-amino-4-pyrrolidin-1-ylphenyl)-N-[4-(dimethylamino)butyl]propanamide
CID 39112746

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 82070972) is 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one is Nc1cc(CCC(=O)N2CCCC2)ccc1N1CCCCC1.
What is the InChIKey of 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ZZHRLGWWSMJGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c19-16-14-15(7-9-18(22)21-12-4-5-13-21)6-8-17(16)20-10-2-1-3-11-20/h6,8,14H,1-5,7,9-13,19H2.
What are the key properties of 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 301.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 82070972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).