1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C13H25N7O — CID 75423982

IUPAC1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCCCn1nnnc1CN/C(=N/C)NCC1CCCO1
InChIInChI=1S/C13H25N7O/c1-3-4-7-20-12(17-18-19-20)10-16-13(14-2)15-9-11-6-5-8-21-11/h11H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyNCCSYZLPBXRSJX-UHFFFAOYSA-N
MW295.39 g/mol
LogP0.32
Rot. Bonds7

About 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 75423982) has the molecular formula C13H25N7O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID75423982
Molecular FormulaC13H25N7O
Molecular Weight295.39 g/mol
Exact Mass295.21
IUPAC Name1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESCCCCn1nnnc1CN/C(=N/C)NCC1CCCO1
InChIInChI=1S/C13H25N7O/c1-3-4-7-20-12(17-18-19-20)10-16-13(14-2)15-9-11-6-5-8-21-11/h11H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyNCCSYZLPBXRSJX-UHFFFAOYSA-N
XLogP0.32
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 75423982) is 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is CCCCn1nnnc1CN/C(=N/C)NCC1CCCO1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is NCCSYZLPBXRSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7O/c1-3-4-7-20-12(17-18-19-20)10-16-13(14-2)15-9-11-6-5-8-21-11/h11H,3-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 295.39 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 75423982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).