N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide

C18H28N2O2 — CID 121147168

IUPACN-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc(C2CCCCN(C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)19-17(21)20-12-6-5-7-15(13-20)14-8-10-16(22-4)11-9-14/h8-11,15H,5-7,12-13H2,1-4H3,(H,19,21)
InChIKeySZTNICDWTBLSHH-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.77
Rot. Bonds2

About N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide

N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide (PubChem CID 121147168) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
PubChem CID121147168
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC NameN-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc(C2CCCCN(C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)19-17(21)20-12-6-5-7-15(13-20)14-8-10-16(22-4)11-9-14/h8-11,15H,5-7,12-13H2,1-4H3,(H,19,21)
InChIKeySZTNICDWTBLSHH-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
3-(4-methoxyphenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121147192
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
N-(2-cyclopentylethyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86876553

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide?
The IUPAC name of N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide (CID 121147168) is N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide is COc1ccc(C2CCCCN(C(=O)NC(C)(C)C)C2)cc1.
What is the InChIKey of N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide?
The InChIKey is SZTNICDWTBLSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-18(2,3)19-17(21)20-12-6-5-7-15(13-20)14-8-10-16(22-4)11-9-14/h8-11,15H,5-7,12-13H2,1-4H3,(H,19,21).
What are the key properties of N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide?
N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide has a molecular weight of 304.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 121147168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).