cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide

C16H17Cl2NO3 — CID 829726

IUPACcis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17Cl2NO3/c1-16(2)10(6-13(17)18)14(16)15(20)19-7-9-3-4-11-12(5-9)22-8-21-11/h3-6,10,14H,7-8H2,1-2H3,(H,19,20)/t10-,14+/m0/s1
InChIKeyIWSJHAZYDPEJJX-IINYFYTJSA-N
MW342.22 g/mol
LogP3.62
Rot. Bonds4

About cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide

cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 829726) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID829726
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Namecis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17Cl2NO3/c1-16(2)10(6-13(17)18)14(16)15(20)19-7-9-3-4-11-12(5-9)22-8-21-11/h3-6,10,14H,7-8H2,1-2H3,(H,19,20)/t10-,14+/m0/s1
InChIKeyIWSJHAZYDPEJJX-IINYFYTJSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[(2-chloro-4-pyridinyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 11393458
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 829726) is cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is IWSJHAZYDPEJJX-IINYFYTJSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-16(2)10(6-13(17)18)14(16)15(20)19-7-9-3-4-11-12(5-9)22-8-21-11/h3-6,10,14H,7-8H2,1-2H3,(H,19,20)/t10-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 342.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 829726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).