3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide

C11H18Cl2N2O2 — CID 66909971

IUPAC3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide
SMILESCC(CCl)(CCl)C(=O)N[C@H]1CCCCC(=O)N1
InChIInChI=1S/C11H18Cl2N2O2/c1-11(6-12,7-13)10(17)15-8-4-2-3-5-9(16)14-8/h8H,2-7H2,1H3,(H,14,16)(H,15,17)/t8-/m0/s1
InChIKeyOYKPUKRXQCBACA-QMMMGPOBSA-N
MW281.18 g/mol
LogP1.60
Rot. Bonds4

About 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide

3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide (PubChem CID 66909971) has the molecular formula C11H18Cl2N2O2 and a molecular weight of 281.18 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide
PubChem CID66909971
Molecular FormulaC11H18Cl2N2O2
Molecular Weight281.18 g/mol
Exact Mass280.07
IUPAC Name3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide
SMILESCC(CCl)(CCl)C(=O)N[C@H]1CCCCC(=O)N1
InChIInChI=1S/C11H18Cl2N2O2/c1-11(6-12,7-13)10(17)15-8-4-2-3-5-9(16)14-8/h8H,2-7H2,1H3,(H,14,16)(H,15,17)/t8-/m0/s1
InChIKeyOYKPUKRXQCBACA-QMMMGPOBSA-N
XLogP1.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide?
The IUPAC name of 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide (CID 66909971) is 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide?
The canonical SMILES for 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide is CC(CCl)(CCl)C(=O)N[C@H]1CCCCC(=O)N1.
What is the InChIKey of 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide?
The InChIKey is OYKPUKRXQCBACA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18Cl2N2O2/c1-11(6-12,7-13)10(17)15-8-4-2-3-5-9(16)14-8/h8H,2-7H2,1H3,(H,14,16)(H,15,17)/t8-/m0/s1.
What are the key properties of 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide?
3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide has a molecular weight of 281.18 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-2-methyl-N-[(2S)-7-oxoazepan-2-yl]propanamide is sourced from PubChem (CID 66909971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).