1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine

C21H27N3O — CID 111558479

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1CC1c1ccccc1
InChIInChI=1S/C21H27N3O/c1-3-22-21(23-14-16-9-11-19(25-2)12-10-16)24-15-18-13-20(18)17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyXZXIVQSLBSHADF-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.55
Rot. Bonds7

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine (PubChem CID 111558479) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
PubChem CID111558479
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1CC1c1ccccc1
InChIInChI=1S/C21H27N3O/c1-3-22-21(23-14-16-9-11-19(25-2)12-10-16)24-15-18-13-20(18)17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyXZXIVQSLBSHADF-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.55
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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558308
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558522
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558512
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182741
1-(cyclopropylmethyl)-3-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine
CID 111870192
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine (CID 111558479) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCC1CC1c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?
The InChIKey is XZXIVQSLBSHADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-22-21(23-14-16-9-11-19(25-2)12-10-16)24-15-18-13-20(18)17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111558479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).