N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide

C38H45Cl2N3O — CID 44533849

IUPACN,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C38H45Cl2N3O/c1-28(41-20-18-31-6-4-8-37(39)24-31)22-33-10-14-35(15-11-33)26-43(30(3)44)27-36-16-12-34(13-17-36)23-29(2)42-21-19-32-7-5-9-38(40)25-32/h4-17,24-25,28-29,41-42H,18-23,26-27H2,1-3H3
InChIKeyFXIRTKNQSRVXHH-UHFFFAOYSA-N
MW630.70 g/mol
LogP8.07
Rot. Bonds16

About N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide

N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide (PubChem CID 44533849) has the molecular formula C38H45Cl2N3O and a molecular weight of 630.70 g/mol. Its IUPAC name is N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide
PubChem CID44533849
Molecular FormulaC38H45Cl2N3O
Molecular Weight630.70 g/mol
Exact Mass629.29
IUPAC NameN,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C38H45Cl2N3O/c1-28(41-20-18-31-6-4-8-37(39)24-31)22-33-10-14-35(15-11-33)26-43(30(3)44)27-36-16-12-34(13-17-36)23-29(2)42-21-19-32-7-5-9-38(40)25-32/h4-17,24-25,28-29,41-42H,18-23,26-27H2,1-3H3
InChIKeyFXIRTKNQSRVXHH-UHFFFAOYSA-N
XLogP8.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide?
The IUPAC name of N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide (CID 44533849) is N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide.
What is the SMILES notation for N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide?
The canonical SMILES for N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide is CC(=O)N(Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)Cc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1.
What is the InChIKey of N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide?
The InChIKey is FXIRTKNQSRVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45Cl2N3O/c1-28(41-20-18-31-6-4-8-37(39)24-31)22-33-10-14-35(15-11-33)26-43(30(3)44)27-36-16-12-34(13-17-36)23-29(2)42-21-19-32-7-5-9-38(40)25-32/h4-17,24-25,28-29,41-42H,18-23,26-27H2,1-3H3.
What are the key properties of N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide?
N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide has a molecular weight of 630.70 g/mol, XLogP of 8.07, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44533849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).