N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide

C16H24N2O4 — CID 3051874

IUPACN-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C16H24N2O4/c1-20-13-10-12(11-14(21-2)15(13)22-3)17-16(19)18-8-6-4-5-7-9-18/h10-11H,4-9H2,1-3H3,(H,17,19)
InChIKeyVFQYAZZMZDALLJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.12
Rot. Bonds4

About N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide

N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide (PubChem CID 3051874) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
PubChem CID3051874
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC NameN-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C16H24N2O4/c1-20-13-10-12(11-14(21-2)15(13)22-3)17-16(19)18-8-6-4-5-7-9-18/h10-11H,4-9H2,1-3H3,(H,17,19)
InChIKeyVFQYAZZMZDALLJ-UHFFFAOYSA-N
XLogP3.12
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-3-methoxyphenyl)azepane-1-carboxamide
CID 114839187
4-(2-aminoethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866656
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
4-[(4-methylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113107087
4-(3-methylphenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866738
4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 122343655
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
4-(tert-butylsulfonylamino)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 20629076
4-(benzenesulfonyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 90589401
4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 3821127
5-(pyrrolidine-1-carbonyl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109102640

Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide (CID 3051874) is N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide is COc1cc(NC(=O)N2CCCCCC2)cc(OC)c1OC.
What is the InChIKey of N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide?
The InChIKey is VFQYAZZMZDALLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-20-13-10-12(11-14(21-2)15(13)22-3)17-16(19)18-8-6-4-5-7-9-18/h10-11H,4-9H2,1-3H3,(H,17,19).
What are the key properties of N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide?
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 3051874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).