1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one

C20H32N2O — CID 102033569

IUPAC1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CC[C@H](N(C)C)[C@@H](Cc2cccc(C)c2)C1
InChIInChI=1S/C20H32N2O/c1-5-6-10-20(23)22-12-11-19(21(3)4)18(15-22)14-17-9-7-8-16(2)13-17/h7-9,13,18-19H,5-6,10-12,14-15H2,1-4H3/t18-,19-/m0/s1
InChIKeyALFRBWNDNONREV-OALUTQOASA-N
MW316.49 g/mol
LogP3.51
Rot. Bonds6

About 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one

1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one (PubChem CID 102033569) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one
PubChem CID102033569
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CC[C@H](N(C)C)[C@@H](Cc2cccc(C)c2)C1
InChIInChI=1S/C20H32N2O/c1-5-6-10-20(23)22-12-11-19(21(3)4)18(15-22)14-17-9-7-8-16(2)13-17/h7-9,13,18-19H,5-6,10-12,14-15H2,1-4H3/t18-,19-/m0/s1
InChIKeyALFRBWNDNONREV-OALUTQOASA-N
XLogP3.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one (CID 102033569) is 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CC[C@H](N(C)C)[C@@H](Cc2cccc(C)c2)C1.
What is the InChIKey of 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one?
The InChIKey is ALFRBWNDNONREV-OALUTQOASA-N. The full InChI is InChI=1S/C20H32N2O/c1-5-6-10-20(23)22-12-11-19(21(3)4)18(15-22)14-17-9-7-8-16(2)13-17/h7-9,13,18-19H,5-6,10-12,14-15H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one?
1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one has a molecular weight of 316.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(dimethylamino)-3-[(3-methylphenyl)methyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 102033569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).