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

C21H30ClN5O3 — CID 50831218

IUPACN-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCC1CCCCN1CCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C21H30ClN5O3/c1-16-4-2-3-10-25(16)11-9-23-19(28)14-26-12-13-27(15-20(26)29)21(30)24-18-7-5-17(22)6-8-18/h5-8,16H,2-4,9-15H2,1H3,(H,23,28)(H,24,30)
InChIKeyNPAHZYMGBHNBBD-UHFFFAOYSA-N
MW435.96 g/mol
LogP2.01
Rot. Bonds6

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

N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 50831218) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID50831218
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC NameN-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCC1CCCCN1CCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C21H30ClN5O3/c1-16-4-2-3-10-25(16)11-9-23-19(28)14-26-12-13-27(15-20(26)29)21(30)24-18-7-5-17(22)6-8-18/h5-8,16H,2-4,9-15H2,1H3,(H,23,28)(H,24,30)
InChIKeyNPAHZYMGBHNBBD-UHFFFAOYSA-N
XLogP2.01
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 50831218) is N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is CC1CCCCN1CCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is NPAHZYMGBHNBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O3/c1-16-4-2-3-10-25(16)11-9-23-19(28)14-26-12-13-27(15-20(26)29)21(30)24-18-7-5-17(22)6-8-18/h5-8,16H,2-4,9-15H2,1H3,(H,23,28)(H,24,30).
What are the key properties of N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50831218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).