tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

C19H29N3O4 — CID 166605682

IUPACtert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccccc1NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-11-7-10-21(12-13-22)14-17(23)20-15-8-5-6-9-16(15)25-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,20,23)
InChIKeyNNSNFVKLEGNJPJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 166605682) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID166605682
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccccc1NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-11-7-10-21(12-13-22)14-17(23)20-15-8-5-6-9-16(15)25-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,20,23)
InChIKeyNNSNFVKLEGNJPJ-UHFFFAOYSA-N
XLogP2.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(tert-butylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24528511
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196540
N-(2-ethylphenyl)-2-[4-[2-(2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9436558
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
N-(2-methoxyphenyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773711
N-(2-methoxyphenyl)-2-[3-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 166601980
2-[(3S)-3-hydroxypiperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 31478295
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
N-(2-methoxyphenyl)-2-[(3S)-3-methoxypiperidin-1-yl]acetamide
CID 124505947
4-(2-aminoethyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 43252394
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 166605682) is tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is COc1ccccc1NC(=O)CN1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is NNSNFVKLEGNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-11-7-10-21(12-13-22)14-17(23)20-15-8-5-6-9-16(15)25-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-methoxyanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 166605682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).