1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine

C20H35N5 — CID 111180683

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCN(Cc2ccccc2)CC1)NCC(C)C
InChIInChI=1S/C20H35N5/c1-18(2)16-23-20(21-3)22-10-7-11-24-12-14-25(15-13-24)17-19-8-5-4-6-9-19/h4-6,8-9,18H,7,10-17H2,1-3H3,(H2,21,22,23)
InChIKeyHPPKBYBNZPBICL-UHFFFAOYSA-N
MW345.54 g/mol
LogP2.02
Rot. Bonds8

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine

1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111180683) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111180683
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCN(Cc2ccccc2)CC1)NCC(C)C
InChIInChI=1S/C20H35N5/c1-18(2)16-23-20(21-3)22-10-7-11-24-12-14-25(15-13-24)17-19-8-5-4-6-9-19/h4-6,8-9,18H,7,10-17H2,1-3H3,(H2,21,22,23)
InChIKeyHPPKBYBNZPBICL-UHFFFAOYSA-N
XLogP2.02
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111221812
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316311
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266646
1-(2,3-diphenylpropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109389332
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474461

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 111180683) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(/NCCCN1CCN(Cc2ccccc2)CC1)NCC(C)C.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is HPPKBYBNZPBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-18(2)16-23-20(21-3)22-10-7-11-24-12-14-25(15-13-24)17-19-8-5-4-6-9-19/h4-6,8-9,18H,7,10-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 345.54 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).