ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate

C21H25Cl2NO2 — CID 4167460

IUPACethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl2NO2/c1-2-26-20(25)6-4-3-5-15-24-21(16-7-11-18(22)12-8-16)17-9-13-19(23)14-10-17/h7-14,21,24H,2-6,15H2,1H3
InChIKeyKYTUEWUHTSKWSR-UHFFFAOYSA-N
MW394.34 g/mol
LogP5.80
Rot. Bonds10

About ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate

ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate (PubChem CID 4167460) has the molecular formula C21H25Cl2NO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate
PubChem CID4167460
Molecular FormulaC21H25Cl2NO2
Molecular Weight394.34 g/mol
Exact Mass393.13
IUPAC Nameethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl2NO2/c1-2-26-20(25)6-4-3-5-15-24-21(16-7-11-18(22)12-8-16)17-9-13-19(23)14-10-17/h7-14,21,24H,2-6,15H2,1H3
InChIKeyKYTUEWUHTSKWSR-UHFFFAOYSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride
CID 163342772
ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate
CID 56697030
ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate
CID 134103865
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
CID 64578328
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
CID 78901898
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate?
The IUPAC name of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate (CID 4167460) is ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate.
What is the SMILES notation for ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate?
The canonical SMILES for ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate is CCOC(=O)CCCCCNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate?
The InChIKey is KYTUEWUHTSKWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2/c1-2-26-20(25)6-4-3-5-15-24-21(16-7-11-18(22)12-8-16)17-9-13-19(23)14-10-17/h7-14,21,24H,2-6,15H2,1H3.
What are the key properties of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate?
ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate has a molecular weight of 394.34 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate is sourced from PubChem (CID 4167460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).