1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine

C19H28N4O — CID 111819150

IUPAC1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine
SMILESCN(Cc1ccco1)Cc1ccccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C19H28N4O/c1-19(2,3)22-18(20)21-12-15-8-5-6-9-16(15)13-23(4)14-17-10-7-11-24-17/h5-11H,12-14H2,1-4H3,(H3,20,21,22)
InChIKeyKXKIHMYTFNDGPS-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.11
Rot. Bonds6

About 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine

1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine (PubChem CID 111819150) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine
PubChem CID111819150
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine
SMILESCN(Cc1ccco1)Cc1ccccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C19H28N4O/c1-19(2,3)22-18(20)21-12-15-8-5-6-9-16(15)13-23(4)14-17-10-7-11-24-17/h5-11H,12-14H2,1-4H3,(H3,20,21,22)
InChIKeyKXKIHMYTFNDGPS-UHFFFAOYSA-N
XLogP3.11
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111819099
1-tert-butyl-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111077961
2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111775781
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine;hydrochloride
CID 3028206
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111776545
1-tert-butyl-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]guanidine
CID 111027530
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365
1-ethyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111773031
1-tert-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034041
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774052
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773549

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine (CID 111819150) is 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine is CN(Cc1ccco1)Cc1ccccc1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
The InChIKey is KXKIHMYTFNDGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-19(2,3)22-18(20)21-12-15-8-5-6-9-16(15)13-23(4)14-17-10-7-11-24-17/h5-11H,12-14H2,1-4H3,(H3,20,21,22).
What are the key properties of 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine?
1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine has a molecular weight of 328.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111819150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).