N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide

C17H26ClN3O — CID 91920894

IUPACN-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCN(Cc2cccc(Cl)c2)C[C@H]1N(C)C
InChIInChI=1S/C17H26ClN3O/c1-13(22)19-10-15-7-8-21(12-17(15)20(2)3)11-14-5-4-6-16(18)9-14/h4-6,9,15,17H,7-8,10-12H2,1-3H3,(H,19,22)/t15-,17-/m1/s1
InChIKeyCWXHKKSROZOMSK-NVXWUHKLSA-N
MW323.87 g/mol
LogP2.23
Rot. Bonds5

About N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide

N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide (PubChem CID 91920894) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide
PubChem CID91920894
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC NameN-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCN(Cc2cccc(Cl)c2)C[C@H]1N(C)C
InChIInChI=1S/C17H26ClN3O/c1-13(22)19-10-15-7-8-21(12-17(15)20(2)3)11-14-5-4-6-16(18)9-14/h4-6,9,15,17H,7-8,10-12H2,1-3H3,(H,19,22)/t15-,17-/m1/s1
InChIKeyCWXHKKSROZOMSK-NVXWUHKLSA-N
XLogP2.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide (CID 91920894) is N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide is CC(=O)NC[C@H]1CCN(Cc2cccc(Cl)c2)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
The InChIKey is CWXHKKSROZOMSK-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-13(22)19-10-15-7-8-21(12-17(15)20(2)3)11-14-5-4-6-16(18)9-14/h4-6,9,15,17H,7-8,10-12H2,1-3H3,(H,19,22)/t15-,17-/m1/s1.
What are the key properties of N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide?
N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide has a molecular weight of 323.87 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-1-[(3-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 91920894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).