methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate

C12H17N3O3 — CID 22152166

IUPACmethyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(N)cc1NC(=O)NC(C)C
InChIInChI=1S/C12H17N3O3/c1-7(2)14-12(17)15-10-6-8(13)4-5-9(10)11(16)18-3/h4-7H,13H2,1-3H3,(H2,14,15,17)
InChIKeyLOMBGHISOGWASY-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate

methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 22152166) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID22152166
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(N)cc1NC(=O)NC(C)C
InChIInChI=1S/C12H17N3O3/c1-7(2)14-12(17)15-10-6-8(13)4-5-9(10)11(16)18-3/h4-7H,13H2,1-3H3,(H2,14,15,17)
InChIKeyLOMBGHISOGWASY-UHFFFAOYSA-N
XLogP1.59
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
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methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
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N-(5-amino-2-methoxyphenyl)-2-methylpropanamide
CID 16772178
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
CID 28737773
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
5-amino-N-propan-2-yl-2-(propan-2-ylamino)benzamide
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1-(2-amino-5-methylphenyl)-3-propan-2-ylurea
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methyl 2-[(4-aminobenzoyl)amino]-4-fluorobenzoate
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methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
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CID 126841119

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate (CID 22152166) is methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate is COC(=O)c1ccc(N)cc1NC(=O)NC(C)C.
What is the InChIKey of methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is LOMBGHISOGWASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)14-12(17)15-10-6-8(13)4-5-9(10)11(16)18-3/h4-7H,13H2,1-3H3,(H2,14,15,17).
What are the key properties of methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate?
methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 251.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 22152166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).