[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid

C24H35ClN4O4 — CID 130201679

IUPAC[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCN(C)C(=O)O
InChIInChI=1S/C24H35ClN4O4/c1-16-14-28(10-11-29(16)23(31)18-6-4-5-7-18)15-19-12-20(25)13-21(17(19)2)26-22(30)8-9-27(3)24(32)33/h12-13,16,18H,4-11,14-15H2,1-3H3,(H,26,30)(H,32,33)
InChIKeyPXABJYKBBIOVFH-UHFFFAOYSA-N
MW479.02 g/mol
LogP3.81
Rot. Bonds7

About [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid

[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid (PubChem CID 130201679) has the molecular formula C24H35ClN4O4 and a molecular weight of 479.02 g/mol. Its IUPAC name is [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
PubChem CID130201679
Molecular FormulaC24H35ClN4O4
Molecular Weight479.02 g/mol
Exact Mass478.23
IUPAC Name[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCN(C)C(=O)O
InChIInChI=1S/C24H35ClN4O4/c1-16-14-28(10-11-29(16)23(31)18-6-4-5-7-18)15-19-12-20(25)13-21(17(19)2)26-22(30)8-9-27(3)24(32)33/h12-13,16,18H,4-11,14-15H2,1-3H3,(H,26,30)(H,32,33)
InChIKeyPXABJYKBBIOVFH-UHFFFAOYSA-N
XLogP3.81
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
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]-4-cyanobutanamide
CID 118541414
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836
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-[[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-(oxan-3-yl)acetamide
CID 118544588
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(thiolan-2-yl)acetamide
CID 118544693
1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
CID 130201796
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-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 130201702

Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid?
The IUPAC name of [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid (CID 130201679) is [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid.
What is the SMILES notation for [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid?
The canonical SMILES for [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCN(C)C(=O)O.
What is the InChIKey of [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid?
The InChIKey is PXABJYKBBIOVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O4/c1-16-14-28(10-11-29(16)23(31)18-6-4-5-7-18)15-19-12-20(25)13-21(17(19)2)26-22(30)8-9-27(3)24(32)33/h12-13,16,18H,4-11,14-15H2,1-3H3,(H,26,30)(H,32,33).
What are the key properties of [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid?
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid has a molecular weight of 479.02 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid is sourced from PubChem (CID 130201679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).