tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate

C19H28ClN3O5 — CID 59510500

IUPACtert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(C(=O)OC(C)(C)C)CCCO1
InChIInChI=1S/C19H28ClN3O5/c1-19(2,3)28-18(25)23-6-5-7-27-12(11-23)10-22-17(24)13-8-14(20)15(21)9-16(13)26-4/h8-9,12H,5-7,10-11,21H2,1-4H3,(H,22,24)
InChIKeyRBGAEUARIYJTOE-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate

tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 59510500) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID59510500
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Nametert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(C(=O)OC(C)(C)C)CCCO1
InChIInChI=1S/C19H28ClN3O5/c1-19(2,3)28-18(25)23-6-5-7-27-12(11-23)10-22-17(24)13-8-14(20)15(21)9-16(13)26-4/h8-9,12H,5-7,10-11,21H2,1-4H3,(H,22,24)
InChIKeyRBGAEUARIYJTOE-UHFFFAOYSA-N
XLogP2.69
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 42635083
CID 88966471
CID 88966471
CID 59510467
CID 59510467
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
4-amino-5-chloro-N-[[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 67055727
4-amino-5-chloro-N-[[4-[(2-cyanophenyl)methyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 3087006
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
4-amino-5-chloro-2-methoxy-N-[[4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]benzamide
CID 3087008
2-[4-[[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetyl cyanide
CID 141247863
(4-amino-5-chloro-2-methoxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 90103957
4-amino-5-chloro-2-methoxy-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 119830234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate (CID 59510500) is tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate is COc1cc(N)c(Cl)cc1C(=O)NCC1CN(C(=O)OC(C)(C)C)CCCO1.
What is the InChIKey of tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is RBGAEUARIYJTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O5/c1-19(2,3)28-18(25)23-6-5-7-27-12(11-23)10-22-17(24)13-8-14(20)15(21)9-16(13)26-4/h8-9,12H,5-7,10-11,21H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 413.90 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 59510500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).