N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride

C18H29Cl2FN4O3 — CID 120596619

IUPACN-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1.Cl.Cl
InChIInChI=1S/C18H27FN4O3.2ClH/c1-26-14(13-20)12-17(24)23-10-8-22(9-11-23)7-6-21-18(25)15-4-2-3-5-16(15)19;;/h2-5,14H,6-13,20H2,1H3,(H,21,25);2*1H
InChIKeyFMIVPMICALIJQB-UHFFFAOYSA-N
MW439.36 g/mol
LogP0.91
Rot. Bonds8

About N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride

N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride (PubChem CID 120596619) has the molecular formula C18H29Cl2FN4O3 and a molecular weight of 439.36 g/mol. Its IUPAC name is N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride
PubChem CID120596619
Molecular FormulaC18H29Cl2FN4O3
Molecular Weight439.36 g/mol
Exact Mass438.16
IUPAC NameN-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1.Cl.Cl
InChIInChI=1S/C18H27FN4O3.2ClH/c1-26-14(13-20)12-17(24)23-10-8-22(9-11-23)7-6-21-18(25)15-4-2-3-5-16(15)19;;/h2-5,14H,6-13,20H2,1H3,(H,21,25);2*1H
InChIKeyFMIVPMICALIJQB-UHFFFAOYSA-N
XLogP0.91
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
CID 120590670
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
2-fluoro-N-[2-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]ethyl]benzamide
CID 75467420
2-fluoro-N-[2-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzamide
CID 111488179
N-[2-[4-(2-amino-2-methylpropyl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 120848299
ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
CID 71782884
2-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 18571753
2-acetyl-N-[2-(4-acetylpiperazin-1-yl)ethyl]benzamide
CID 71871594
4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
CID 120588432
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride?
The IUPAC name of N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride (CID 120596619) is N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride?
The canonical SMILES for N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride is COC(CN)CC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1.Cl.Cl.
What is the InChIKey of N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride?
The InChIKey is FMIVPMICALIJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O3.2ClH/c1-26-14(13-20)12-17(24)23-10-8-22(9-11-23)7-6-21-18(25)15-4-2-3-5-16(15)19;;/h2-5,14H,6-13,20H2,1H3,(H,21,25);2*1H.
What are the key properties of N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride?
N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride has a molecular weight of 439.36 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride is sourced from PubChem (CID 120596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).