N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride

C20H37Cl3N4O — CID 119902437

IUPACN-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
SMILESCNCC(C)C(=O)NCCCCN1CCN(Cc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H34N4O.3ClH/c1-18(16-21-2)20(25)22-10-6-7-11-23-12-14-24(15-13-23)17-19-8-4-3-5-9-19;;;/h3-5,8-9,18,21H,6-7,10-17H2,1-2H3,(H,22,25);3*1H
InChIKeyQZIKQLWMMXZOGP-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.82
Rot. Bonds10

About N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride

N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride (PubChem CID 119902437) has the molecular formula C20H37Cl3N4O and a molecular weight of 455.90 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
PubChem CID119902437
Molecular FormulaC20H37Cl3N4O
Molecular Weight455.90 g/mol
Exact Mass454.20
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
SMILESCNCC(C)C(=O)NCCCCN1CCN(Cc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H34N4O.3ClH/c1-18(16-21-2)20(25)22-10-6-7-11-23-12-14-24(15-13-23)17-19-8-4-3-5-9-19;;;/h3-5,8-9,18,21H,6-7,10-17H2,1-2H3,(H,22,25);3*1H
InChIKeyQZIKQLWMMXZOGP-UHFFFAOYSA-N
XLogP2.82
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.82
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

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119872748
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
2-methyl-3-(methylamino)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 119901426
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
CID 119900995
2-(4-benzylpiperazin-1-yl)-N-(3-phenylpropyl)propanamide
CID 11793239
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111180683
N-[4-(4-benzylpiperazin-1-yl)butyl]-3-phenylfuran-2-carboxamide
CID 55932766
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119835669
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 119902006
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride (CID 119902437) is N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride is CNCC(C)C(=O)NCCCCN1CCN(Cc2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
The InChIKey is QZIKQLWMMXZOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.3ClH/c1-18(16-21-2)20(25)22-10-6-7-11-23-12-14-24(15-13-23)17-19-8-4-3-5-9-19;;;/h3-5,8-9,18,21H,6-7,10-17H2,1-2H3,(H,22,25);3*1H.
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride?
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride has a molecular weight of 455.90 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride is sourced from PubChem (CID 119902437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).