2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate

C20H21Cl2N3O6 — CID 27108720

IUPAC2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate
SMILESO=C([O-])C[NH+](CCOC(=O)Nc1cccc(Cl)c1)CCOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H21Cl2N3O6/c21-14-3-1-5-16(11-14)23-19(28)30-9-7-25(13-18(26)27)8-10-31-20(29)24-17-6-2-4-15(22)12-17/h1-6,11-12H,7-10,13H2,(H,23,28)(H,24,29)(H,26,27)
InChIKeyOZTNTAXHVJHQLJ-UHFFFAOYSA-N
MW470.31 g/mol
LogP1.43
Rot. Bonds10

About 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate

2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate (PubChem CID 27108720) has the molecular formula C20H21Cl2N3O6 and a molecular weight of 470.31 g/mol. Its IUPAC name is 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate
PubChem CID27108720
Molecular FormulaC20H21Cl2N3O6
Molecular Weight470.31 g/mol
Exact Mass469.08
IUPAC Name2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate
SMILESO=C([O-])C[NH+](CCOC(=O)Nc1cccc(Cl)c1)CCOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H21Cl2N3O6/c21-14-3-1-5-16(11-14)23-19(28)30-9-7-25(13-18(26)27)8-10-31-20(29)24-17-6-2-4-15(22)12-17/h1-6,11-12H,7-10,13H2,(H,23,28)(H,24,29)(H,26,27)
InChIKeyOZTNTAXHVJHQLJ-UHFFFAOYSA-N
XLogP1.43
TPSA121.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
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[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
CID 819742
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
2-(dimethylcarbamoylamino)ethyl N-(3-chlorophenyl)carbamate
CID 71675480
methyl N-(3-chlorophenyl)carbamate
CID 16529
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
3-iodoprop-2-ynyl N-(3-chlorophenyl)carbamate
CID 14229860
benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
CID 68619895
sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride
CID 173150654
CID 67880858
CID 67880858
(1-aminocyclohexyl)methyl N-(3-chlorophenyl)carbamate
CID 79337748

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate?
The IUPAC name of 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate (CID 27108720) is 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate?
The canonical SMILES for 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate is O=C([O-])C[NH+](CCOC(=O)Nc1cccc(Cl)c1)CCOC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate?
The InChIKey is OZTNTAXHVJHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O6/c21-14-3-1-5-16(11-14)23-19(28)30-9-7-25(13-18(26)27)8-10-31-20(29)24-17-6-2-4-15(22)12-17/h1-6,11-12H,7-10,13H2,(H,23,28)(H,24,29)(H,26,27).
What are the key properties of 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate?
2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate has a molecular weight of 470.31 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate is sourced from PubChem (CID 27108720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).