N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide

C36H42ClN3O2 — CID 44533922

IUPACN-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide
SMILESCOc1ccc(CCNC(C)Cc2ccc(C(=O)Nc3ccc(CC(C)NCCc4cccc(Cl)c4)cc3)cc2)cc1
InChIInChI=1S/C36H42ClN3O2/c1-26(38-21-19-28-11-17-35(42-3)18-12-28)23-30-7-13-32(14-8-30)36(41)40-34-15-9-31(10-16-34)24-27(2)39-22-20-29-5-4-6-33(37)25-29/h4-18,25-27,38-39H,19-24H2,1-3H3,(H,40,41)
InChIKeyXEUBLCSMUGHTPV-UHFFFAOYSA-N
MW584.20 g/mol
LogP7.13
Rot. Bonds15

About N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide

N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide (PubChem CID 44533922) has the molecular formula C36H42ClN3O2 and a molecular weight of 584.20 g/mol. Its IUPAC name is N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide
PubChem CID44533922
Molecular FormulaC36H42ClN3O2
Molecular Weight584.20 g/mol
Exact Mass583.30
IUPAC NameN-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide
SMILESCOc1ccc(CCNC(C)Cc2ccc(C(=O)Nc3ccc(CC(C)NCCc4cccc(Cl)c4)cc3)cc2)cc1
InChIInChI=1S/C36H42ClN3O2/c1-26(38-21-19-28-11-17-35(42-3)18-12-28)23-30-7-13-32(14-8-30)36(41)40-34-15-9-31(10-16-34)24-27(2)39-22-20-29-5-4-6-33(37)25-29/h4-18,25-27,38-39H,19-24H2,1-3H3,(H,40,41)
InChIKeyXEUBLCSMUGHTPV-UHFFFAOYSA-N
XLogP7.13
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide?
The IUPAC name of N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide (CID 44533922) is N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide.
What is the SMILES notation for N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide?
The canonical SMILES for N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide is COc1ccc(CCNC(C)Cc2ccc(C(=O)Nc3ccc(CC(C)NCCc4cccc(Cl)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide?
The InChIKey is XEUBLCSMUGHTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O2/c1-26(38-21-19-28-11-17-35(42-3)18-12-28)23-30-7-13-32(14-8-30)36(41)40-34-15-9-31(10-16-34)24-27(2)39-22-20-29-5-4-6-33(37)25-29/h4-18,25-27,38-39H,19-24H2,1-3H3,(H,40,41).
What are the key properties of N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide?
N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide has a molecular weight of 584.20 g/mol, XLogP of 7.13, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide is sourced from PubChem (CID 44533922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).