1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

C21H30N4O — CID 111172215

IUPAC1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NC(C)CCc1ccccc1
InChIInChI=1S/C21H30N4O/c1-15-13-23-19(17(3)20(15)26-5)14-24-21(22-4)25-16(2)11-12-18-9-7-6-8-10-18/h6-10,13,16H,11-12,14H2,1-5H3,(H2,22,24,25)
InChIKeyDTUGIOQGVCBWGP-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.39
Rot. Bonds7

About 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111172215) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111172215
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NC(C)CCc1ccccc1
InChIInChI=1S/C21H30N4O/c1-15-13-23-19(17(3)20(15)26-5)14-24-21(22-4)25-16(2)11-12-18-9-7-6-8-10-18/h6-10,13,16H,11-12,14H2,1-5H3,(H2,22,24,25)
InChIKeyDTUGIOQGVCBWGP-UHFFFAOYSA-N
XLogP3.39
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.39
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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204308
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
1-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170283
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686405
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182695
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111865285
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
CID 111396217
1-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 110950800
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylpropan-2-amine
CID 63011439
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-phenylbutan-2-ol
CID 62608610
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171902

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (CID 111172215) is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is C/N=C(/NCc1ncc(C)c(OC)c1C)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is DTUGIOQGVCBWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15-13-23-19(17(3)20(15)26-5)14-24-21(22-4)25-16(2)11-12-18-9-7-6-8-10-18/h6-10,13,16H,11-12,14H2,1-5H3,(H2,22,24,25).
What are the key properties of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111172215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).