tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate

C19H28ClN3O4 — CID 67283222

IUPACtert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CC(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClN3O4/c1-11-6-7-23(18(25)27-19(2,3)4)16(8-11)22-17(24)12-9-13(20)14(21)10-15(12)26-5/h9-11,16H,6-8,21H2,1-5H3,(H,22,24)
InChIKeyWFBYLHIJYPUSCG-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.65
Rot. Bonds3

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

tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate (PubChem CID 67283222) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate
PubChem CID67283222
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CC(C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClN3O4/c1-11-6-7-23(18(25)27-19(2,3)4)16(8-11)22-17(24)12-9-13(20)14(21)10-15(12)26-5/h9-11,16H,6-8,21H2,1-5H3,(H,22,24)
InChIKeyWFBYLHIJYPUSCG-UHFFFAOYSA-N
XLogP3.65
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 505951
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044
4-amino-5-chloro-2-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide;hydrate;hydrochloride
CID 19108540
tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 59510500
4-amino-5-chloro-2-methoxy-N-[(3-methylcyclohexyl)methyl]benzamide;hydrochloride
CID 119750288
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid
CID 162316926
4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate (CID 67283222) is tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate is COc1cc(N)c(Cl)cc1C(=O)NC1CC(C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is WFBYLHIJYPUSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-11-6-7-23(18(25)27-19(2,3)4)16(8-11)22-17(24)12-9-13(20)14(21)10-15(12)26-5/h9-11,16H,6-8,21H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate?
tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 397.90 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67283222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).