1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine

C19H28N6O2 — CID 111392711

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C19H28N6O2/c1-20-19(21-10-3-11-27-13-14-4-5-14)22-12-17-23-18(25-24-17)15-6-8-16(26-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H2,20,21,22)(H,23,24,25)
InChIKeyVDUNPKASXVBJMA-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.96
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine (PubChem CID 111392711) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
PubChem CID111392711
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C19H28N6O2/c1-20-19(21-10-3-11-27-13-14-4-5-14)22-12-17-23-18(25-24-17)15-6-8-16(26-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H2,20,21,22)(H,23,24,25)
InChIKeyVDUNPKASXVBJMA-UHFFFAOYSA-N
XLogP1.96
TPSA96.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-ethoxyethyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111895465
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580157
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006368
1-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780
1-[2-(cyclopropylmethoxy)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111762055
1-[3-(cyclopropylmethoxy)propyl]-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
CID 111967851
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904996
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256942
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 110945727
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111215008
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641299

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine (CID 111392711) is 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCc1nc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
The InChIKey is VDUNPKASXVBJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-20-19(21-10-3-11-27-13-14-4-5-14)22-12-17-23-18(25-24-17)15-6-8-16(26-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H2,20,21,22)(H,23,24,25).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine has a molecular weight of 372.47 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111392711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).