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

C23H34ClN3O2 — CID 147091217

IUPACN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C
InChIInChI=1S/C23H34ClN3O2/c1-4-7-22(28)25-21-13-20(24)12-19(17(21)3)15-26-10-11-27(16(2)14-26)23(29)18-8-5-6-9-18/h12-13,16,18H,4-11,14-15H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyBIVTZVRXVYIXPV-INIZCTEOSA-N
MW420.00 g/mol
LogP4.61
Rot. Bonds6

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

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide (PubChem CID 147091217) has the molecular formula C23H34ClN3O2 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
PubChem CID147091217
Molecular FormulaC23H34ClN3O2
Molecular Weight420.00 g/mol
Exact Mass419.23
IUPAC NameN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C
InChIInChI=1S/C23H34ClN3O2/c1-4-7-22(28)25-21-13-20(24)12-19(17(21)3)15-26-10-11-27(16(2)14-26)23(29)18-8-5-6-9-18/h12-13,16,18H,4-11,14-15H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyBIVTZVRXVYIXPV-INIZCTEOSA-N
XLogP4.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
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
[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-(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]-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
(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
CID 118541429
1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
CID 130201796

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide?
The IUPAC name of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide (CID 147091217) is N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide.
What is the SMILES notation for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide?
The canonical SMILES for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide is CCCC(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C.
What is the InChIKey of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide?
The InChIKey is BIVTZVRXVYIXPV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H34ClN3O2/c1-4-7-22(28)25-21-13-20(24)12-19(17(21)3)15-26-10-11-27(16(2)14-26)23(29)18-8-5-6-9-18/h12-13,16,18H,4-11,14-15H2,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide?
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide has a molecular weight of 420.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide is sourced from PubChem (CID 147091217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).