methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

C23H26N2O4 — CID 108982184

IUPACmethyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2c(C)cccc2C(C)C)CC1
InChIInChI=1S/C23H26N2O4/c1-14(2)16-10-7-8-15(3)19(16)25-22(28)23(12-13-23)21(27)24-18-11-6-5-9-17(18)20(26)29-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyNGKGOOULCBGZKS-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.26
Rot. Bonds6

About methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108982184) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108982184
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2c(C)cccc2C(C)C)CC1
InChIInChI=1S/C23H26N2O4/c1-14(2)16-10-7-8-15(3)19(16)25-22(28)23(12-13-23)21(27)24-18-11-6-5-9-17(18)20(26)29-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyNGKGOOULCBGZKS-UHFFFAOYSA-N
XLogP4.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(2,4-difluorophenyl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982192
methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate
CID 109037172
1-carbamothioyl-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80592389
1-N-(4-chlorophenyl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982167
methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956307
1-N-[2-(4-methoxyphenyl)ethyl]-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108977765
1-N',1-N'-diethyl-1-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108979075
1-N-[(4-chlorophenyl)methyl]-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976096
1-amino-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 65465254
methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108979812
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 108977267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108982184) is methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2c(C)cccc2C(C)C)CC1.
What is the InChIKey of methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is NGKGOOULCBGZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(2)16-10-7-8-15(3)19(16)25-22(28)23(12-13-23)21(27)24-18-11-6-5-9-17(18)20(26)29-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108982184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).