1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine

C25H37N5 — CID 111779446

IUPAC1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
SMILESC/N=C(\NCC(C)N(C)Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H37N5/c1-21(29(3)19-22-10-6-4-7-11-22)18-27-25(26-2)28-24-14-16-30(17-15-24)20-23-12-8-5-9-13-23/h4-13,21,24H,14-20H2,1-3H3,(H2,26,27,28)
InChIKeyYQCZEDAYPFRQLH-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.34
Rot. Bonds8

About 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine

1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine (PubChem CID 111779446) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
PubChem CID111779446
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Name1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
SMILESC/N=C(\NCC(C)N(C)Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H37N5/c1-21(29(3)19-22-10-6-4-7-11-22)18-27-25(26-2)28-24-14-16-30(17-15-24)20-23-12-8-5-9-13-23/h4-13,21,24H,14-20H2,1-3H3,(H2,26,27,28)
InChIKeyYQCZEDAYPFRQLH-UHFFFAOYSA-N
XLogP3.34
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 110987442
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110986695
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 110987458
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111838030
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111548951
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111790828
1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111548947
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779471

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
The IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine (CID 111779446) is 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine is C/N=C(\NCC(C)N(C)Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
The InChIKey is YQCZEDAYPFRQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5/c1-21(29(3)19-22-10-6-4-7-11-22)18-27-25(26-2)28-24-14-16-30(17-15-24)20-23-12-8-5-9-13-23/h4-13,21,24H,14-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine has a molecular weight of 407.61 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine is sourced from PubChem (CID 111779446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).