2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate

C15H20Cl2N2O4 — CID 108572526

IUPAC2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate
SMILESCc1cc(OCC(=O)NCCNC(=O)OCCCl)cc(C)c1Cl
InChIInChI=1S/C15H20Cl2N2O4/c1-10-7-12(8-11(2)14(10)17)23-9-13(20)18-4-5-19-15(21)22-6-3-16/h7-8H,3-6,9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyHGODBMFAJMSKIO-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.42
Rot. Bonds8

About 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate

2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate (PubChem CID 108572526) has the molecular formula C15H20Cl2N2O4 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate
PubChem CID108572526
Molecular FormulaC15H20Cl2N2O4
Molecular Weight363.24 g/mol
Exact Mass362.08
IUPAC Name2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate
SMILESCc1cc(OCC(=O)NCCNC(=O)OCCCl)cc(C)c1Cl
InChIInChI=1S/C15H20Cl2N2O4/c1-10-7-12(8-11(2)14(10)17)23-9-13(20)18-4-5-19-15(21)22-6-3-16/h7-8H,3-6,9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyHGODBMFAJMSKIO-UHFFFAOYSA-N
XLogP2.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572652
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
CID 108538493
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541263
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249
2-(4-chloro-3,5-dimethylphenoxy)-N-[3-(dimethylamino)propyl]acetamide
CID 2268369
4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108539348
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
CID 108540524
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 108572497
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
CID 108541230
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate (CID 108572526) is 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate is Cc1cc(OCC(=O)NCCNC(=O)OCCCl)cc(C)c1Cl.
What is the InChIKey of 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
The InChIKey is HGODBMFAJMSKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O4/c1-10-7-12(8-11(2)14(10)17)23-9-13(20)18-4-5-19-15(21)22-6-3-16/h7-8H,3-6,9H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate has a molecular weight of 363.24 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 108572526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).