N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide

C19H17Cl2NO3 — CID 166359383

IUPACN-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)N[C@@H]3C[C@H]3c3ccc(Cl)cc3Cl)cc2O1
InChIInChI=1S/C19H17Cl2NO3/c1-19(2)24-16-6-3-10(7-17(16)25-19)18(23)22-15-9-13(15)12-5-4-11(20)8-14(12)21/h3-8,13,15H,9H2,1-2H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyMZAJVZVBLVFQPY-DZGCQCFKSA-N
MW378.26 g/mol
LogP4.79
Rot. Bonds3

About N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide

N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 166359383) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID166359383
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC NameN-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)N[C@@H]3C[C@H]3c3ccc(Cl)cc3Cl)cc2O1
InChIInChI=1S/C19H17Cl2NO3/c1-19(2)24-16-6-3-10(7-17(16)25-19)18(23)22-15-9-13(15)12-5-4-11(20)8-14(12)21/h3-8,13,15H,9H2,1-2H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyMZAJVZVBLVFQPY-DZGCQCFKSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide (CID 166359383) is N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide is CC1(C)Oc2ccc(C(=O)N[C@@H]3C[C@H]3c3ccc(Cl)cc3Cl)cc2O1.
What is the InChIKey of N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is MZAJVZVBLVFQPY-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-19(2)24-16-6-3-10(7-17(16)25-19)18(23)22-15-9-13(15)12-5-4-11(20)8-14(12)21/h3-8,13,15H,9H2,1-2H3,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide?
N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 378.26 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(2,4-dichlorophenyl)cyclopropyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166359383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).