[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate

C23H33ClN4O4 — CID 130201836

IUPAC[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
SMILESCNC(=O)OCC(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)C(C)C2)c1C
InChIInChI=1S/C23H33ClN4O4/c1-15-12-27(8-9-28(15)22(30)17-6-4-5-7-17)13-18-10-19(24)11-20(16(18)2)26-21(29)14-32-23(31)25-3/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,25,31)(H,26,29)
InChIKeyHQTAWYYOPIXVSE-UHFFFAOYSA-N
MW464.99 g/mol
LogP3.17
Rot. Bonds6

About [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate

[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate (PubChem CID 130201836) has the molecular formula C23H33ClN4O4 and a molecular weight of 464.99 g/mol. Its IUPAC name is [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
PubChem CID130201836
Molecular FormulaC23H33ClN4O4
Molecular Weight464.99 g/mol
Exact Mass464.22
IUPAC Name[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
SMILESCNC(=O)OCC(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)C(C)C2)c1C
InChIInChI=1S/C23H33ClN4O4/c1-15-12-27(8-9-28(15)22(30)17-6-4-5-7-17)13-18-10-19(24)11-20(16(18)2)26-21(29)14-32-23(31)25-3/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,25,31)(H,26,29)
InChIKeyHQTAWYYOPIXVSE-UHFFFAOYSA-N
XLogP3.17
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
CID 130201819
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5,5,5-trifluoropentanamide
CID 118544733
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(thiolan-2-yl)acetamide
CID 118544693
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(5-methyloxolan-3-yl)acetamide
CID 130201728
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide
CID 118544641
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
CID 118544588
tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate
CID 130201776

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate?
The IUPAC name of [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate (CID 130201836) is [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate.
What is the SMILES notation for [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate?
The canonical SMILES for [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate is CNC(=O)OCC(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)C(C)C2)c1C.
What is the InChIKey of [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate?
The InChIKey is HQTAWYYOPIXVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O4/c1-15-12-27(8-9-28(15)22(30)17-6-4-5-7-17)13-18-10-19(24)11-20(16(18)2)26-21(29)14-32-23(31)25-3/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,25,31)(H,26,29).
What are the key properties of [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate?
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate has a molecular weight of 464.99 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate is sourced from PubChem (CID 130201836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).