2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine

C19H31N3O — CID 110027175

IUPAC2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCC(C)CC/N=C(\N)NC(CC1CCOCC1)c1ccccc1
InChIInChI=1S/C19H31N3O/c1-15(2)8-11-21-19(20)22-18(17-6-4-3-5-7-17)14-16-9-12-23-13-10-16/h3-7,15-16,18H,8-14H2,1-2H3,(H3,20,21,22)
InChIKeyNSLNLDAFSACTFS-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.49
Rot. Bonds7

About 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine

2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine (PubChem CID 110027175) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
PubChem CID110027175
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCC(C)CC/N=C(\N)NC(CC1CCOCC1)c1ccccc1
InChIInChI=1S/C19H31N3O/c1-15(2)8-11-21-19(20)22-18(17-6-4-3-5-7-17)14-16-9-12-23-13-10-16/h3-7,15-16,18H,8-14H2,1-2H3,(H3,20,21,22)
InChIKeyNSLNLDAFSACTFS-UHFFFAOYSA-N
XLogP3.49
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine (CID 110027175) is 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine is CC(C)CC/N=C(\N)NC(CC1CCOCC1)c1ccccc1.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The InChIKey is NSLNLDAFSACTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-15(2)8-11-21-19(20)22-18(17-6-4-3-5-7-17)14-16-9-12-23-13-10-16/h3-7,15-16,18H,8-14H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine is sourced from PubChem (CID 110027175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).