1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine

C19H24ClN3O3 — CID 111319660

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(OC)c(O)c(OC)c1)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-12(14-6-5-7-15(20)10-14)23-19(21-2)22-11-13-8-16(25-3)18(24)17(9-13)26-4/h5-10,12,24H,11H2,1-4H3,(H2,21,22,23)
InChIKeyMNDYDAUYHDOXRO-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.49
Rot. Bonds6

About 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine

1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111319660) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111319660
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(OC)c(O)c(OC)c1)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-12(14-6-5-7-15(20)10-14)23-19(21-2)22-11-13-8-16(25-3)18(24)17(9-13)26-4/h5-10,12,24H,11H2,1-4H3,(H2,21,22,23)
InChIKeyMNDYDAUYHDOXRO-UHFFFAOYSA-N
XLogP3.49
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111324307
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949219
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949264
1-tert-butyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 110965061
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111319669
1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984418
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8599507
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]urea
CID 55683902
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010736
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
4-[(3-chloroanilino)methyl]-2,6-dimethoxyphenol
CID 28615702

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111319660) is 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1cc(OC)c(O)c(OC)c1)NC(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is MNDYDAUYHDOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-12(14-6-5-7-15(20)10-14)23-19(21-2)22-11-13-8-16(25-3)18(24)17(9-13)26-4/h5-10,12,24H,11H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 377.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111319660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).