N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

C19H26ClN5O3 — CID 50831384

IUPACN-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2=O)CC1
InChIInChI=1S/C19H26ClN5O3/c1-2-22-7-9-23(10-8-22)17(26)13-24-11-12-25(14-18(24)27)19(28)21-16-5-3-15(20)4-6-16/h3-6H,2,7-14H2,1H3,(H,21,28)
InChIKeyBJQDPKAAHYMWRB-UHFFFAOYSA-N
MW407.90 g/mol
LogP1.18
Rot. Bonds4

About N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 50831384) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID50831384
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC NameN-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2=O)CC1
InChIInChI=1S/C19H26ClN5O3/c1-2-22-7-9-23(10-8-22)17(26)13-24-11-12-25(14-18(24)27)19(28)21-16-5-3-15(20)4-6-16/h3-6H,2,7-14H2,1H3,(H,21,28)
InChIKeyBJQDPKAAHYMWRB-UHFFFAOYSA-N
XLogP1.18
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 50831384) is N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide is CCN1CCN(C(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2=O)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is BJQDPKAAHYMWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-2-22-7-9-23(10-8-22)17(26)13-24-11-12-25(14-18(24)27)19(28)21-16-5-3-15(20)4-6-16/h3-6H,2,7-14H2,1H3,(H,21,28).
What are the key properties of N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50831384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).