N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide

C14H19ClN2O — CID 795858

IUPACN-[4-(azepan-1-yl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)
InChIKeyMGNASFRGYKAMPD-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.24
Rot. Bonds3

About N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide

N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide (PubChem CID 795858) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-chloroacetamide
PubChem CID795858
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)
InChIKeyMGNASFRGYKAMPD-UHFFFAOYSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide (CID 795858) is N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide is O=C(CCl)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide?
The InChIKey is MGNASFRGYKAMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide?
N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide has a molecular weight of 266.77 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide is sourced from PubChem (CID 795858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).