1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide

C21H24ClN3O2 — CID 108982874

IUPAC1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)Nc3ccc(N(C)C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H24ClN3O2/c1-13-11-14(2)18(17(22)12-13)24-20(27)21(9-10-21)19(26)23-15-5-7-16(8-6-15)25(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyQNMPKWLIBVHAOJ-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.38
Rot. Bonds5

About 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108982874) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID108982874
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCc1cc(C)c(NC(=O)C2(C(=O)Nc3ccc(N(C)C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C21H24ClN3O2/c1-13-11-14(2)18(17(22)12-13)24-20(27)21(9-10-21)19(26)23-15-5-7-16(8-6-15)25(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyQNMPKWLIBVHAOJ-UHFFFAOYSA-N
XLogP4.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982372
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982828
1-N-[4-(diethylamino)phenyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982110
1-N-[4-(dimethylamino)phenyl]-1-N'-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981425
1-N'-(3-chloro-2-methylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982657
3-(2-chloro-4,6-dimethylanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038931
methyl 4-[[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982108
1-N-(4-chlorophenyl)-1-N'-(3,5-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981473
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
N-(2-chloro-4,6-dimethylphenyl)-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973141
N-(2-chloro-4,6-dimethylphenyl)-5-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 109244980
1-N'-[4-(dimethylamino)phenyl]-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108979700

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide (CID 108982874) is 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide is Cc1cc(C)c(NC(=O)C2(C(=O)Nc3ccc(N(C)C)cc3)CC2)c(Cl)c1.
What is the InChIKey of 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is QNMPKWLIBVHAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13-11-14(2)18(17(22)12-13)24-20(27)21(9-10-21)19(26)23-15-5-7-16(8-6-15)25(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 385.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2-chloro-4,6-dimethylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108982874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).