N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide

C20H28N4O2 — CID 139001901

IUPACN-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCCCCC2c2ccc(OC)cc2)n(C)n1
InChIInChI=1S/C20H28N4O2/c1-4-16-14-19(23(2)22-16)21-20(25)24-13-7-5-6-8-18(24)15-9-11-17(26-3)12-10-15/h9-12,14,18H,4-8,13H2,1-3H3,(H,21,25)
InChIKeyIBUOKPKMVXIUCD-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.14
Rot. Bonds4

About N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide

N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide (PubChem CID 139001901) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide
PubChem CID139001901
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCCCCC2c2ccc(OC)cc2)n(C)n1
InChIInChI=1S/C20H28N4O2/c1-4-16-14-19(23(2)22-16)21-20(25)24-13-7-5-6-8-18(24)15-9-11-17(26-3)12-10-15/h9-12,14,18H,4-8,13H2,1-3H3,(H,21,25)
InChIKeyIBUOKPKMVXIUCD-UHFFFAOYSA-N
XLogP4.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-methoxyphenyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 41013165
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
(2R)-2-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]azepane-1-carboxamide
CID 97004854
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
2-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993640
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxy-1-methylpyrazol-5-yl)pyrrolidine-1-carboxamide
CID 136559274
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 56821098
(2S)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121994
(2R)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121992

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide (CID 139001901) is N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide is CCc1cc(NC(=O)N2CCCCCC2c2ccc(OC)cc2)n(C)n1.
What is the InChIKey of N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide?
The InChIKey is IBUOKPKMVXIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-16-14-19(23(2)22-16)21-20(25)24-13-7-5-6-8-18(24)15-9-11-17(26-3)12-10-15/h9-12,14,18H,4-8,13H2,1-3H3,(H,21,25).
What are the key properties of N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide?
N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 139001901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).