methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate

C20H22N2O4 — CID 123841249

IUPACmethyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1cc(C)c(N)c(C)c1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-13-9-16(10-14(2)18(13)21)11-17(19(23)25-3)22-20(24)26-12-15-7-5-4-6-8-15/h4-10H,11-12,21H2,1-3H3
InChIKeyOLUCNNHIHWEVLW-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate

methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 123841249) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
PubChem CID123841249
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1cc(C)c(N)c(C)c1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4/c1-13-9-16(10-14(2)18(13)21)11-17(19(23)25-3)22-20(24)26-12-15-7-5-4-6-8-15/h4-10H,11-12,21H2,1-3H3
InChIKeyOLUCNNHIHWEVLW-UHFFFAOYSA-N
XLogP3.38
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate
CID 91556358
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768
methyl 3-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 90881526
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate (CID 123841249) is methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate is COC(=O)C(Cc1cc(C)c(N)c(C)c1)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is OLUCNNHIHWEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-9-16(10-14(2)18(13)21)11-17(19(23)25-3)22-20(24)26-12-15-7-5-4-6-8-15/h4-10H,11-12,21H2,1-3H3.
What are the key properties of methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate?
methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 354.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 123841249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).