N-(3,4-dichlorophenyl)azepane-1-carboxamide

C13H16Cl2N2O — CID 675526

IUPACN-(3,4-dichlorophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C13H16Cl2N2O/c14-11-6-5-10(9-12(11)15)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18)
InChIKeyYYMPFTKVJYBPIP-UHFFFAOYSA-N
MW287.19 g/mol
LogP4.40
Rot. Bonds1

About N-(3,4-dichlorophenyl)azepane-1-carboxamide

N-(3,4-dichlorophenyl)azepane-1-carboxamide (PubChem CID 675526) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)azepane-1-carboxamide
PubChem CID675526
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC NameN-(3,4-dichlorophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C13H16Cl2N2O/c14-11-6-5-10(9-12(11)15)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18)
InChIKeyYYMPFTKVJYBPIP-UHFFFAOYSA-N
XLogP4.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)azepane-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)azepane-1-carboxamide (CID 675526) is N-(3,4-dichlorophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)azepane-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of N-(3,4-dichlorophenyl)azepane-1-carboxamide?
The InChIKey is YYMPFTKVJYBPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c14-11-6-5-10(9-12(11)15)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18).
What are the key properties of N-(3,4-dichlorophenyl)azepane-1-carboxamide?
N-(3,4-dichlorophenyl)azepane-1-carboxamide has a molecular weight of 287.19 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 675526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).