3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide

C13H18ClN3O2 — CID 134113443

IUPAC3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(C(=O)N(N)C(C)(C)C)c1
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)17(15)12(19)9-5-8(11(18)16-4)6-10(14)7-9/h5-7H,15H2,1-4H3,(H,16,18)
InChIKeyASOXITJYPLBKNB-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.81
Rot. Bonds2

About 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide

3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide (PubChem CID 134113443) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide.

Molecular Properties

Compound Name3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide
PubChem CID134113443
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(C(=O)N(N)C(C)(C)C)c1
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)17(15)12(19)9-5-8(11(18)16-4)6-10(14)7-9/h5-7H,15H2,1-4H3,(H,16,18)
InChIKeyASOXITJYPLBKNB-UHFFFAOYSA-N
XLogP1.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[tert-butyl-[3-chloro-5-(methylcarbamoyl)benzoyl]amino]carbamate
CID 134113441
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
3,5-dichlorobenzohydrazide
CID 2735966
3,5-diacetyl-N-methylbenzamide;ethane
CID 142854666
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
3,5-dichloro-N-(4-chloro-2,2-dimethylbutyl)benzamide
CID 114149347
1-butyl-3-[tert-butyl-(3,5-dichlorobenzoyl)amino]urea
CID 134125384
3,5-dichloro-N-(2-methyl-1-oxopropan-2-yl)benzamide
CID 175166740
3,5-dichloro-N-(4-ethylsulfanyl-2-methyl-3-oxobutan-2-yl)benzamide
CID 54220848
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751

Frequently Asked Questions

What is the IUPAC name of 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide?
The IUPAC name of 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide (CID 134113443) is 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide.
What is the SMILES notation for 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide?
The canonical SMILES for 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide is CNC(=O)c1cc(Cl)cc(C(=O)N(N)C(C)(C)C)c1.
What is the InChIKey of 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide?
The InChIKey is ASOXITJYPLBKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-13(2,3)17(15)12(19)9-5-8(11(18)16-4)6-10(14)7-9/h5-7H,15H2,1-4H3,(H,16,18).
What are the key properties of 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide?
3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide has a molecular weight of 283.76 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(tert-butyl)carbamoyl]-5-chloro-N-methylbenzamide is sourced from PubChem (CID 134113443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).