1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide

C24H32ClN5O2 — CID 68631124

IUPAC1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide
SMILESCN(C)CCN1CCN(c2ccc(C(=O)NCCc3ccccc3Cl)cc2C(N)=O)CC1
InChIInChI=1S/C24H32ClN5O2/c1-28(2)11-12-29-13-15-30(16-14-29)22-8-7-19(17-20(22)23(26)31)24(32)27-10-9-18-5-3-4-6-21(18)25/h3-8,17H,9-16H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyRHVPCYCKRWZNKB-UHFFFAOYSA-N
MW458.01 g/mol
LogP2.10
Rot. Bonds9

About 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide

1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide (PubChem CID 68631124) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide
PubChem CID68631124
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide
SMILESCN(C)CCN1CCN(c2ccc(C(=O)NCCc3ccccc3Cl)cc2C(N)=O)CC1
InChIInChI=1S/C24H32ClN5O2/c1-28(2)11-12-29-13-15-30(16-14-29)22-8-7-19(17-20(22)23(26)31)24(32)27-10-9-18-5-3-4-6-21(18)25/h3-8,17H,9-16H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyRHVPCYCKRWZNKB-UHFFFAOYSA-N
XLogP2.10
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide (CID 68631124) is 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide is CN(C)CCN1CCN(c2ccc(C(=O)NCCc3ccccc3Cl)cc2C(N)=O)CC1.
What is the InChIKey of 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide?
The InChIKey is RHVPCYCKRWZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-28(2)11-12-29-13-15-30(16-14-29)22-8-7-19(17-20(22)23(26)31)24(32)27-10-9-18-5-3-4-6-21(18)25/h3-8,17H,9-16H2,1-2H3,(H2,26,31)(H,27,32).
What are the key properties of 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide?
1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide has a molecular weight of 458.01 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68631124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).