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

C21H26Cl3NO2 — CID 163342772

IUPACethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride
SMILESCCOC(=O)CCCCCNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H25Cl2NO2.ClH/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;1H
InChIKeyHQZKTLDWONFGOM-UHFFFAOYSA-N
MW430.80 g/mol
LogP6.22
Rot. Bonds10

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

ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride (PubChem CID 163342772) has the molecular formula C21H26Cl3NO2 and a molecular weight of 430.80 g/mol. Its IUPAC name is ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride
PubChem CID163342772
Molecular FormulaC21H26Cl3NO2
Molecular Weight430.80 g/mol
Exact Mass429.10
IUPAC Nameethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride
SMILESCCOC(=O)CCCCCNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H25Cl2NO2.ClH/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;1H
InChIKeyHQZKTLDWONFGOM-UHFFFAOYSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.80
LogP ≤ 56.22
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
CID 4167460
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 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
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
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride?
The IUPAC name of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride (CID 163342772) is ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride.
What is the SMILES notation for ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride?
The canonical SMILES for ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride is CCOC(=O)CCCCCNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride?
The InChIKey is HQZKTLDWONFGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2.ClH/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;1H.
What are the key properties of ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride?
ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate;hydrochloride has a molecular weight of 430.80 g/mol, XLogP of 6.22, 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;hydrochloride is sourced from PubChem (CID 163342772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).