1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide

C23H27ClN2O2 — CID 108978388

IUPAC1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1(C(=O)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O2/c1-22(2,3)18-6-4-5-7-19(18)26-21(28)23(13-14-23)20(27)25-15-12-16-8-10-17(24)11-9-16/h4-11H,12-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQXHMTMWWPMRGBD-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.72
Rot. Bonds6

About 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide

1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108978388) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
PubChem CID108978388
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1(C(=O)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN2O2/c1-22(2,3)18-6-4-5-7-19(18)26-21(28)23(13-14-23)20(27)25-15-12-16-8-10-17(24)11-9-16/h4-11H,12-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQXHMTMWWPMRGBD-UHFFFAOYSA-N
XLogP4.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N'-(2-tert-butylphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977143
1-N'-(2-tert-butylphenyl)-1-N-(3-methoxypropyl)cyclopropane-1,1-dicarboxamide
CID 108972946
1-N'-(2-ethylphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977134
1-N'-(2-tert-butylphenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976340
1-N-(2-phenylethyl)-1-N'-(2-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108977138
1-N-[2-(4-chlorophenyl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974930
1-N-[2-(4-chlorophenyl)ethyl]-1-N'-(2-methylpropyl)cyclopropane-1,1-dicarboxamide
CID 108971222
1-N'-(2-tert-butylphenyl)-1-N-cyclohexylcyclopropane-1,1-dicarboxamide
CID 108972233
1-N'-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108982236
1-N-(2-tert-butylphenyl)-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108979076
1-N'-(2-ethoxyphenyl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977513
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963810

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (CID 108978388) is 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is CC(C)(C)c1ccccc1NC(=O)C1(C(=O)NCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is QXHMTMWWPMRGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-22(2,3)18-6-4-5-7-19(18)26-21(28)23(13-14-23)20(27)25-15-12-16-8-10-17(24)11-9-16/h4-11H,12-15H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 398.93 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2-tert-butylphenyl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).