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

C22H32ClN5O3 — CID 50831188

IUPACN-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCC1CCCCN1CCCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C22H32ClN5O3/c1-17-5-2-3-11-26(17)12-4-10-24-20(29)15-27-13-14-28(16-21(27)30)22(31)25-19-8-6-18(23)7-9-19/h6-9,17H,2-5,10-16H2,1H3,(H,24,29)(H,25,31)
InChIKeyVBYVKIJCUKLWKY-UHFFFAOYSA-N
MW449.98 g/mol
LogP2.40
Rot. Bonds7

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

N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 50831188) has the molecular formula C22H32ClN5O3 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID50831188
Molecular FormulaC22H32ClN5O3
Molecular Weight449.98 g/mol
Exact Mass449.22
IUPAC NameN-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCC1CCCCN1CCCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C22H32ClN5O3/c1-17-5-2-3-11-26(17)12-4-10-24-20(29)15-27-13-14-28(16-21(27)30)22(31)25-19-8-6-18(23)7-9-19/h6-9,17H,2-5,10-16H2,1H3,(H,24,29)(H,25,31)
InChIKeyVBYVKIJCUKLWKY-UHFFFAOYSA-N
XLogP2.40
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 50831188) is N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is CC1CCCCN1CCCNC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is VBYVKIJCUKLWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O3/c1-17-5-2-3-11-26(17)12-4-10-24-20(29)15-27-13-14-28(16-21(27)30)22(31)25-19-8-6-18(23)7-9-19/h6-9,17H,2-5,10-16H2,1H3,(H,24,29)(H,25,31).
What are the key properties of N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 449.98 g/mol, XLogP of 2.40, 7 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-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50831188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).