N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide

C19H29N3O3 — CID 110811866

IUPACN-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccccc1CC(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)20-18(24)22-11-7-10-21(12-13-22)17(23)14-15-8-5-6-9-16(15)25-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,20,24)
InChIKeyYPSPOAWQOYSZAQ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.28
Rot. Bonds3

About N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110811866) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110811866
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccccc1CC(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)20-18(24)22-11-7-10-21(12-13-22)17(23)14-15-8-5-6-9-16(15)25-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,20,24)
InChIKeyYPSPOAWQOYSZAQ-UHFFFAOYSA-N
XLogP2.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
N-tert-butyl-4-[2-(2-fluorophenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 110811893
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
1-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564611
N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811807
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
N-tert-butyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811014
1-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110818906
2-(2-methoxyphenyl)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 4739078
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide (CID 110811866) is N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide is COc1ccccc1CC(=O)N1CCCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is YPSPOAWQOYSZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)20-18(24)22-11-7-10-21(12-13-22)17(23)14-15-8-5-6-9-16(15)25-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,20,24).
What are the key properties of N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).