trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide

C16H19Cl2NO2 — CID 2181553

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1
InChIInChI=1S/C16H19Cl2NO2/c1-16(2)12(8-13(17)18)14(16)15(20)19-9-10-4-6-11(21-3)7-5-10/h4-8,12,14H,9H2,1-3H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyFCASITMGDWCZQQ-TZMCWYRMSA-N
MW328.24 g/mol
LogP3.90
Rot. Bonds5

About trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide

trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 2181553) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID2181553
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1
InChIInChI=1S/C16H19Cl2NO2/c1-16(2)12(8-13(17)18)14(16)15(20)19-9-10-4-6-11(21-3)7-5-10/h4-8,12,14H,9H2,1-3H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyFCASITMGDWCZQQ-TZMCWYRMSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 678124
N-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 47148517
N-[(2-chloro-4-pyridinyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 11393458
(1R)-2,2-dichloro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 7959638
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488
1-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]methoxymethyl]-4-methoxybenzene
CID 101026264
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 24559554
3-amino-N-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 119805976
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 2181553) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide is COc1ccc(CNC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is FCASITMGDWCZQQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-16(2)12(8-13(17)18)14(16)15(20)19-9-10-4-6-11(21-3)7-5-10/h4-8,12,14H,9H2,1-3H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 328.24 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 2181553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).