2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate

C21H22Cl2N2O3 — CID 2249290

IUPAC2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate
SMILESCC1(C)[C@H](C(=O)NCCOC(=O)Nc2cccc3ccccc23)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C21H22Cl2N2O3/c1-21(2)15(12-17(22)23)18(21)19(26)24-10-11-28-20(27)25-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,18H,10-11H2,1-2H3,(H,24,26)(H,25,27)/t15-,18-/m0/s1
InChIKeyNZXQJRPQUCYLGF-YJBOKZPZSA-N
MW421.32 g/mol
LogP5.10
Rot. Bonds6

About 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate

2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate (PubChem CID 2249290) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate
PubChem CID2249290
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate
SMILESCC1(C)[C@H](C(=O)NCCOC(=O)Nc2cccc3ccccc23)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C21H22Cl2N2O3/c1-21(2)15(12-17(22)23)18(21)19(26)24-10-11-28-20(27)25-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,18H,10-11H2,1-2H3,(H,24,26)(H,25,27)/t15-,18-/m0/s1
InChIKeyNZXQJRPQUCYLGF-YJBOKZPZSA-N
XLogP5.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate
CID 2249292
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 679853
2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-(2,5-dimethylphenyl)carbamate
CID 3115347
2-(propan-2-ylamino)ethyl N-naphthalen-1-ylcarbamate
CID 79337527
cis-(1R,3S)-N-(2-chlorophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 677652
naphthalen-1-ylmethyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134096567
2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 6920406
2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 3571392
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 11403391
[(2S)-2-phenylpropyl] N-naphthalen-1-ylcarbamate
CID 102238094
4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate
CID 86204036
cis-(2,6-dimethyl-3-phenylphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88702546

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate (CID 2249290) is 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate is CC1(C)[C@H](C(=O)NCCOC(=O)Nc2cccc3ccccc23)[C@@H]1C=C(Cl)Cl.
What is the InChIKey of 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate?
The InChIKey is NZXQJRPQUCYLGF-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-21(2)15(12-17(22)23)18(21)19(26)24-10-11-28-20(27)25-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,18H,10-11H2,1-2H3,(H,24,26)(H,25,27)/t15-,18-/m0/s1.
What are the key properties of 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate?
2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate has a molecular weight of 421.32 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]ethyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 2249290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).