1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C23H37N7O2 — CID 109388135

IUPAC1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H37N7O2/c1-6-7-10-24-23(25-16-22-28-27-17(2)29(22)3)26-18-8-11-30(12-9-18)19-13-20(31-4)15-21(14-19)32-5/h13-15,18H,6-12,16H2,1-5H3,(H2,24,25,26)
InChIKeyXHVPVNMHRIVPSC-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.65
Rot. Bonds9

About 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 109388135) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID109388135
Molecular FormulaC23H37N7O2
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC Name1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H37N7O2/c1-6-7-10-24-23(25-16-22-28-27-17(2)29(22)3)26-18-8-11-30(12-9-18)19-13-20(31-4)15-21(14-19)32-5/h13-15,18H,6-12,16H2,1-5H3,(H2,24,25,26)
InChIKeyXHVPVNMHRIVPSC-UHFFFAOYSA-N
XLogP2.65
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 109387310
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-butyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111921642
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387422
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540683
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679638
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763766
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 109388704
1-cyclopentyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111841472

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 109388135) is 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is XHVPVNMHRIVPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2/c1-6-7-10-24-23(25-16-22-28-27-17(2)29(22)3)26-18-8-11-30(12-9-18)19-13-20(31-4)15-21(14-19)32-5/h13-15,18H,6-12,16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 443.60 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109388135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).