2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine

C23H37N7O2 — CID 111770392

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H37N7O2/c1-18-27-28-22(29(18)2)17-26-23(24-12-7-15-31-3)25-16-21(30-13-5-6-14-30)19-8-10-20(32-4)11-9-19/h8-11,21H,5-7,12-17H2,1-4H3,(H2,24,25,26)
InChIKeySRQCCKUUGHPORP-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.04
Rot. Bonds11

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine (PubChem CID 111770392) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine
PubChem CID111770392
Molecular FormulaC23H37N7O2
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine
SMILESCOCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C23H37N7O2/c1-18-27-28-22(29(18)2)17-26-23(24-12-7-15-31-3)25-16-21(30-13-5-6-14-30)19-8-10-20(32-4)11-9-19/h8-11,21H,5-7,12-17H2,1-4H3,(H2,24,25,26)
InChIKeySRQCCKUUGHPORP-UHFFFAOYSA-N
XLogP2.04
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.04
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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292067
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111841786
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
CID 111494508
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007707
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111346634
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111843301
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111291669
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111764841
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111224285
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111223032
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111305014

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine (CID 111770392) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine is COCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine?
The InChIKey is SRQCCKUUGHPORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2/c1-18-27-28-22(29(18)2)17-26-23(24-12-7-15-31-3)25-16-21(30-13-5-6-14-30)19-8-10-20(32-4)11-9-19/h8-11,21H,5-7,12-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine has a molecular weight of 443.60 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 111770392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).