[(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal

C25H41ClN4O2 — CID 144965722

IUPAC[(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal
SMILESCNCCCC=O.CNc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C
InChIInChI=1S/C20H30ClN3O.C5H11NO/c1-14-12-23(8-9-24(14)20(25)16-6-4-5-7-16)13-17-10-18(21)11-19(22-3)15(17)2;1-6-4-2-3-5-7/h10-11,14,16,22H,4-9,12-13H2,1-3H3;5-6H,2-4H2,1H3/t14-;/m0./s1
InChIKeyNKWSKIRRYTURFJ-UQKRIMTDSA-N
MW465.08 g/mol
LogP4.10
Rot. Bonds8

About [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal

[(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal (PubChem CID 144965722) has the molecular formula C25H41ClN4O2 and a molecular weight of 465.08 g/mol. Its IUPAC name is [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal.

Molecular Properties

Compound Name[(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal
PubChem CID144965722
Molecular FormulaC25H41ClN4O2
Molecular Weight465.08 g/mol
Exact Mass464.29
IUPAC Name[(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal
SMILESCNCCCC=O.CNc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C
InChIInChI=1S/C20H30ClN3O.C5H11NO/c1-14-12-23(8-9-24(14)20(25)16-6-4-5-7-16)13-17-10-18(21)11-19(22-3)15(17)2;1-6-4-2-3-5-7/h10-11,14,16,22H,4-9,12-13H2,1-3H3;5-6H,2-4H2,1H3/t14-;/m0./s1
InChIKeyNKWSKIRRYTURFJ-UQKRIMTDSA-N
XLogP4.10
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.08
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
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
[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-(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-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 140797059

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal?
The IUPAC name of [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal (CID 144965722) is [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal.
What is the SMILES notation for [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal?
The canonical SMILES for [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal is CNCCCC=O.CNc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C.
What is the InChIKey of [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal?
The InChIKey is NKWSKIRRYTURFJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H30ClN3O.C5H11NO/c1-14-12-23(8-9-24(14)20(25)16-6-4-5-7-16)13-17-10-18(21)11-19(22-3)15(17)2;1-6-4-2-3-5-7/h10-11,14,16,22H,4-9,12-13H2,1-3H3;5-6H,2-4H2,1H3/t14-;/m0./s1.
What are the key properties of [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal?
[(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal has a molecular weight of 465.08 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone;4-(methylamino)butanal is sourced from PubChem (CID 144965722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).