4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride

C18H33Cl3N4O — CID 119902006

IUPAC4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H30N4O.3ClH/c19-9-4-8-18(23)20-10-5-11-21-12-14-22(15-13-21)16-17-6-2-1-3-7-17;;;/h1-3,6-7H,4-5,8-16,19H2,(H,20,23);3*1H
InChIKeyYZKOSRVNMJRYJS-UHFFFAOYSA-N
MW427.85 g/mol
LogP2.31
Rot. Bonds9

About 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride

4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride (PubChem CID 119902006) has the molecular formula C18H33Cl3N4O and a molecular weight of 427.85 g/mol. Its IUPAC name is 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
PubChem CID119902006
Molecular FormulaC18H33Cl3N4O
Molecular Weight427.85 g/mol
Exact Mass426.17
IUPAC Name4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H30N4O.3ClH/c19-9-4-8-18(23)20-10-5-11-21-12-14-22(15-13-21)16-17-6-2-1-3-7-17;;;/h1-3,6-7H,4-5,8-16,19H2,(H,20,23);3*1H
InChIKeyYZKOSRVNMJRYJS-UHFFFAOYSA-N
XLogP2.31
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methoxybutanamide
CID 120597571
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 39985544
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
3-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 109016894
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
4-(4-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 55778311

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
The IUPAC name of 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride (CID 119902006) is 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride.
What is the SMILES notation for 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
The canonical SMILES for 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride is Cl.Cl.Cl.NCCCC(=O)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
The InChIKey is YZKOSRVNMJRYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.3ClH/c19-9-4-8-18(23)20-10-5-11-21-12-14-22(15-13-21)16-17-6-2-1-3-7-17;;;/h1-3,6-7H,4-5,8-16,19H2,(H,20,23);3*1H.
What are the key properties of 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride?
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride has a molecular weight of 427.85 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride is sourced from PubChem (CID 119902006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).