(2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride

C28H34Cl3N3O — CID 44534016

IUPAC(2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride
SMILESCC(Cc1ccc(NC(=O)[C@H](C)NCCc2cccc(Cl)c2)cc1)NCCc1cccc(Cl)c1.Cl
InChIInChI=1S/C28H33Cl2N3O.ClH/c1-20(31-15-13-22-5-3-7-25(29)18-22)17-24-9-11-27(12-10-24)33-28(34)21(2)32-16-14-23-6-4-8-26(30)19-23;/h3-12,18-21,31-32H,13-17H2,1-2H3,(H,33,34);1H/t20?,21-;/m0./s1
InChIKeyMDIQVGMIGYBSFO-NPTNJNKCSA-N
MW534.96 g/mol
LogP6.34
Rot. Bonds12

About (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride

(2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride (PubChem CID 44534016) has the molecular formula C28H34Cl3N3O and a molecular weight of 534.96 g/mol. Its IUPAC name is (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride
PubChem CID44534016
Molecular FormulaC28H34Cl3N3O
Molecular Weight534.96 g/mol
Exact Mass533.18
IUPAC Name(2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride
SMILESCC(Cc1ccc(NC(=O)[C@H](C)NCCc2cccc(Cl)c2)cc1)NCCc1cccc(Cl)c1.Cl
InChIInChI=1S/C28H33Cl2N3O.ClH/c1-20(31-15-13-22-5-3-7-25(29)18-22)17-24-9-11-27(12-10-24)33-28(34)21(2)32-16-14-23-6-4-8-26(30)19-23;/h3-12,18-21,31-32H,13-17H2,1-2H3,(H,33,34);1H/t20?,21-;/m0./s1
InChIKeyMDIQVGMIGYBSFO-NPTNJNKCSA-N
XLogP6.34
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride (CID 44534016) is (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride is CC(Cc1ccc(NC(=O)[C@H](C)NCCc2cccc(Cl)c2)cc1)NCCc1cccc(Cl)c1.Cl.
What is the InChIKey of (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride?
The InChIKey is MDIQVGMIGYBSFO-NPTNJNKCSA-N. The full InChI is InChI=1S/C28H33Cl2N3O.ClH/c1-20(31-15-13-22-5-3-7-25(29)18-22)17-24-9-11-27(12-10-24)33-28(34)21(2)32-16-14-23-6-4-8-26(30)19-23;/h3-12,18-21,31-32H,13-17H2,1-2H3,(H,33,34);1H/t20?,21-;/m0./s1.
What are the key properties of (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride?
(2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride has a molecular weight of 534.96 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-chlorophenyl)ethylamino]-N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]propanamide;hydrochloride is sourced from PubChem (CID 44534016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).