[4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone

C40H46Cl2N4O2 — CID 44533762

IUPAC[4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone
SMILESCC(Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(CC(C)NCCc4cccc(Cl)c4)cc3)CC2)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C40H46Cl2N4O2/c1-29(43-19-17-31-5-3-7-37(41)27-31)25-33-9-13-35(14-10-33)39(47)45-21-23-46(24-22-45)40(48)36-15-11-34(12-16-36)26-30(2)44-20-18-32-6-4-8-38(42)28-32/h3-16,27-30,43-44H,17-26H2,1-2H3
InChIKeyHTQKTNRSWIAEAD-UHFFFAOYSA-N
MW685.74 g/mol
LogP7.12
Rot. Bonds14

About [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone

[4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone (PubChem CID 44533762) has the molecular formula C40H46Cl2N4O2 and a molecular weight of 685.74 g/mol. Its IUPAC name is [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone
PubChem CID44533762
Molecular FormulaC40H46Cl2N4O2
Molecular Weight685.74 g/mol
Exact Mass684.30
IUPAC Name[4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone
SMILESCC(Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(CC(C)NCCc4cccc(Cl)c4)cc3)CC2)cc1)NCCc1cccc(Cl)c1
InChIInChI=1S/C40H46Cl2N4O2/c1-29(43-19-17-31-5-3-7-37(41)27-31)25-33-9-13-35(14-10-33)39(47)45-21-23-46(24-22-45)40(48)36-15-11-34(12-16-36)26-30(2)44-20-18-32-6-4-8-38(42)28-32/h3-16,27-30,43-44H,17-26H2,1-2H3
InChIKeyHTQKTNRSWIAEAD-UHFFFAOYSA-N
XLogP7.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenoxy]acetate
CID 54061917
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111358083
(2S)-N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 7446049
1-[4-[2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254653
1-[4-[2-[2-(3-chlorophenyl)ethylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169047
N-[2-(3-chlorophenyl)ethyl]-1-(2-methylphenyl)propan-2-amine
CID 57156795
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 134120763
azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone
CID 109161934
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
N-[2-(3-chlorophenyl)ethyl]-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113005954
N-[2-(3-chlorophenyl)ethyl]-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102553

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone?
The IUPAC name of [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone (CID 44533762) is [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone.
What is the SMILES notation for [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone?
The canonical SMILES for [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone is CC(Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(CC(C)NCCc4cccc(Cl)c4)cc3)CC2)cc1)NCCc1cccc(Cl)c1.
What is the InChIKey of [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone?
The InChIKey is HTQKTNRSWIAEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2N4O2/c1-29(43-19-17-31-5-3-7-37(41)27-31)25-33-9-13-35(14-10-33)39(47)45-21-23-46(24-22-45)40(48)36-15-11-34(12-16-36)26-30(2)44-20-18-32-6-4-8-38(42)28-32/h3-16,27-30,43-44H,17-26H2,1-2H3.
What are the key properties of [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone?
[4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone has a molecular weight of 685.74 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]benzoyl]piperazin-1-yl]-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]methanone is sourced from PubChem (CID 44533762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).