1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C19H36N6O2 — CID 111644008

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCCOCC1CCOCC1
InChIInChI=1S/C19H36N6O2/c1-4-5-9-20-19(22-14-18-24-23-16(2)25(18)3)21-10-6-11-27-15-17-7-12-26-13-8-17/h17H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyDZQMQCCGPTWYBB-UHFFFAOYSA-N
MW380.54 g/mol
LogP1.79
Rot. Bonds11

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644008) has the molecular formula C19H36N6O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644008
Molecular FormulaC19H36N6O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCCOCC1CCOCC1
InChIInChI=1S/C19H36N6O2/c1-4-5-9-20-19(22-14-18-24-23-16(2)25(18)3)21-10-6-11-27-15-17-7-12-26-13-8-17/h17H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyDZQMQCCGPTWYBB-UHFFFAOYSA-N
XLogP1.79
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine with MolForge

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Related Compounds

1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111843213
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642158
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111777925
N-[2-[[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927291
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 111390865
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111693390

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644008) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCCCOCC1CCOCC1.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is DZQMQCCGPTWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O2/c1-4-5-9-20-19(22-14-18-24-23-16(2)25(18)3)21-10-6-11-27-15-17-7-12-26-13-8-17/h17H,4-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 380.54 g/mol, XLogP of 1.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).