N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide

C24H33ClN4O2 — CID 118541414

IUPACN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCCC#N
InChIInChI=1S/C24H33ClN4O2/c1-17-15-28(11-12-29(17)24(31)19-7-3-4-8-19)16-20-13-21(25)14-22(18(20)2)27-23(30)9-5-6-10-26/h13-14,17,19H,3-9,11-12,15-16H2,1-2H3,(H,27,30)
InChIKeyNGKHAJANRHPUJR-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.50
Rot. Bonds7

About N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide

N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide (PubChem CID 118541414) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
PubChem CID118541414
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC NameN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCCC#N
InChIInChI=1S/C24H33ClN4O2/c1-17-15-28(11-12-29(17)24(31)19-7-3-4-8-19)16-20-13-21(25)14-22(18(20)2)27-23(30)9-5-6-10-26/h13-14,17,19H,3-9,11-12,15-16H2,1-2H3,(H,27,30)
InChIKeyNGKHAJANRHPUJR-UHFFFAOYSA-N
XLogP4.50
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
[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
[(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal
CID 144965722
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 N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?
The IUPAC name of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide (CID 118541414) is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide.
What is the SMILES notation for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?
The canonical SMILES for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CCCC#N.
What is the InChIKey of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?
The InChIKey is NGKHAJANRHPUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-17-15-28(11-12-29(17)24(31)19-7-3-4-8-19)16-20-13-21(25)14-22(18(20)2)27-23(30)9-5-6-10-26/h13-14,17,19H,3-9,11-12,15-16H2,1-2H3,(H,27,30).
What are the key properties of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide?
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide has a molecular weight of 445.01 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide is sourced from PubChem (CID 118541414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).