1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide

C16H21ClN2O2 — CID 108976064

IUPAC1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C)NC(=O)C1(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O2/c1-15(2,3)19-14(21)16(8-9-16)13(20)18-10-11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyXHWLKVMTDWAJOG-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.65
Rot. Bonds4

About 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide

1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108976064) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
PubChem CID108976064
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C)NC(=O)C1(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O2/c1-15(2,3)19-14(21)16(8-9-16)13(20)18-10-11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyXHWLKVMTDWAJOG-UHFFFAOYSA-N
XLogP2.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.65
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'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435
1-N'-(4-chlorophenyl)-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976103
1-N'-tert-butyl-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975092
1-N'-(5-chloro-2-methylphenyl)-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976105
1-N'-tert-butyl-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975673
1-N-[(4-chlorophenyl)methyl]-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976096
1-(azepane-1-carbonyl)-N-[(4-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 108976074
1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976073
1-N'-tert-butyl-1-N-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108979418
N-[(4-chlorophenyl)methyl]-2-methylazetidine-2-carboxamide
CID 70559850
trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 40600346

Frequently Asked Questions

What is the IUPAC name of 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide (CID 108976064) is 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide is CC(C)(C)NC(=O)C1(C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is XHWLKVMTDWAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-15(2,3)19-14(21)16(8-9-16)13(20)18-10-11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 308.81 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).