N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide

C18H28N2O2 — CID 53013099

IUPACN-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCOCCCNC(=O)N1CCCCCC1c1cccc(C)c1
InChIInChI=1S/C18H28N2O2/c1-15-8-6-9-16(14-15)17-10-4-3-5-12-20(17)18(21)19-11-7-13-22-2/h6,8-9,14,17H,3-5,7,10-13H2,1-2H3,(H,19,21)
InChIKeyANIDTUKIHITPIO-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.66
Rot. Bonds5

About N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide

N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide (PubChem CID 53013099) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide
PubChem CID53013099
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC NameN-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCOCCCNC(=O)N1CCCCCC1c1cccc(C)c1
InChIInChI=1S/C18H28N2O2/c1-15-8-6-9-16(14-15)17-10-4-3-5-12-20(17)18(21)19-11-7-13-22-2/h6,8-9,14,17H,3-5,7,10-13H2,1-2H3,(H,19,21)
InChIKeyANIDTUKIHITPIO-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide (CID 53013099) is N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide is COCCCNC(=O)N1CCCCCC1c1cccc(C)c1.
What is the InChIKey of N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The InChIKey is ANIDTUKIHITPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15-8-6-9-16(14-15)17-10-4-3-5-12-20(17)18(21)19-11-7-13-22-2/h6,8-9,14,17H,3-5,7,10-13H2,1-2H3,(H,19,21).
What are the key properties of N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide?
N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide has a molecular weight of 304.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(3-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 53013099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).