N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide

C18H28ClN3O2 — CID 91920949

IUPACN-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2ccc(Cl)cc2)C[C@H]1N(C)C
InChIInChI=1S/C18H28ClN3O2/c1-21(2)17-12-22(11-14-4-6-16(19)7-5-14)9-8-15(17)10-20-18(23)13-24-3/h4-7,15,17H,8-13H2,1-3H3,(H,20,23)/t15-,17-/m1/s1
InChIKeyYQOIENIVNQEJCA-NVXWUHKLSA-N
MW353.89 g/mol
LogP1.85
Rot. Bonds7

About N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide

N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920949) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920949
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2ccc(Cl)cc2)C[C@H]1N(C)C
InChIInChI=1S/C18H28ClN3O2/c1-21(2)17-12-22(11-14-4-6-16(19)7-5-14)9-8-15(17)10-20-18(23)13-24-3/h4-7,15,17H,8-13H2,1-3H3,(H,20,23)/t15-,17-/m1/s1
InChIKeyYQOIENIVNQEJCA-NVXWUHKLSA-N
XLogP1.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920949) is N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2ccc(Cl)cc2)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is YQOIENIVNQEJCA-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-21(2)17-12-22(11-14-4-6-16(19)7-5-14)9-8-15(17)10-20-18(23)13-24-3/h4-7,15,17H,8-13H2,1-3H3,(H,20,23)/t15-,17-/m1/s1.
What are the key properties of N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 353.89 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-(dimethylamino)piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).