2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine

C19H31N3O — CID 111800046

IUPAC2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine
SMILESCC(C)C1OCCCC1CN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C19H31N3O/c1-15(2)18-17(11-8-12-23-18)14-21-19(22(3)4)20-13-16-9-6-5-7-10-16/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,20,21)
InChIKeyWVPGVAHZGPGRKL-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.14
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine

2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine (PubChem CID 111800046) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine
PubChem CID111800046
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine
SMILESCC(C)C1OCCCC1CN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C19H31N3O/c1-15(2)18-17(11-8-12-23-18)14-21-19(22(3)4)20-13-16-9-6-5-7-10-16/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,20,21)
InChIKeyWVPGVAHZGPGRKL-UHFFFAOYSA-N
XLogP3.14
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
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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Related Compounds

2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
CID 119119477
2-benzyl-1,1-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032620
2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082933
(2S)-2-methoxy-2-phenyl-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]propanamide
CID 129471102
1-[(2-methylphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]urea
CID 136513367
2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111801691
2-benzyl-3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dimethylguanidine
CID 111096553
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
CID 111800081
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine (CID 111800046) is 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine is CC(C)C1OCCCC1CN/C(=N/Cc1ccccc1)N(C)C.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The InChIKey is WVPGVAHZGPGRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-15(2)18-17(11-8-12-23-18)14-21-19(22(3)4)20-13-16-9-6-5-7-10-16/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,20,21).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 111800046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).