1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine

C21H27N3O — CID 110949244

IUPAC1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCC1(c2ccccc2OC)CC1)NC(C)c1ccccc1
InChIInChI=1S/C21H27N3O/c1-16(17-9-5-4-6-10-17)24-20(22-2)23-15-21(13-14-21)18-11-7-8-12-19(18)25-3/h4-12,16H,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyNGTLUPGNTZBYFT-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.65
Rot. Bonds6

About 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine

1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 110949244) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID110949244
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCC1(c2ccccc2OC)CC1)NC(C)c1ccccc1
InChIInChI=1S/C21H27N3O/c1-16(17-9-5-4-6-10-17)24-20(22-2)23-15-21(13-14-21)18-11-7-8-12-19(18)25-3/h4-12,16H,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyNGTLUPGNTZBYFT-UHFFFAOYSA-N
XLogP3.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.65
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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Related Compounds

1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 109407728
1-[5-(diethylamino)pentan-2-yl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
CID 110999139
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
1-[1-(3,4-difluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]urea
CID 60612250
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317686
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(2-methylpropyl)urea
CID 60612371
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(1-methoxypropan-2-yl)urea
CID 60612373
2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545776

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 110949244) is 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(/NCC1(c2ccccc2OC)CC1)NC(C)c1ccccc1.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is NGTLUPGNTZBYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16(17-9-5-4-6-10-17)24-20(22-2)23-15-21(13-14-21)18-11-7-8-12-19(18)25-3/h4-12,16H,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 337.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110949244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).