N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide

C15H20Cl2N2O2 — CID 71136310

IUPACN-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-21-9-15(20)19-14-3-2-6-18-8-11(14)10-4-5-12(16)13(17)7-10/h4-5,7,11,14,18H,2-3,6,8-9H2,1H3,(H,19,20)/t11-,14+/m0/s1
InChIKeyIOKJJAWIHOPYCN-SMDDNHRTSA-N
MW331.24 g/mol
LogP2.59
Rot. Bonds4

About N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide

N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide (PubChem CID 71136310) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide
PubChem CID71136310
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC NameN-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-21-9-15(20)19-14-3-2-6-18-8-11(14)10-4-5-12(16)13(17)7-10/h4-5,7,11,14,18H,2-3,6,8-9H2,1H3,(H,19,20)/t11-,14+/m0/s1
InChIKeyIOKJJAWIHOPYCN-SMDDNHRTSA-N
XLogP2.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide (CID 71136310) is N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide?
The InChIKey is IOKJJAWIHOPYCN-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-21-9-15(20)19-14-3-2-6-18-8-11(14)10-4-5-12(16)13(17)7-10/h4-5,7,11,14,18H,2-3,6,8-9H2,1H3,(H,19,20)/t11-,14+/m0/s1.
What are the key properties of N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide?
N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide has a molecular weight of 331.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 71136310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).