1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

C19H28F2N4O — CID 111864710

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1OC(F)F
InChIInChI=1S/C19H28F2N4O/c1-22-19(23-10-11-25(16-8-9-16)13-14-6-7-14)24-12-15-4-2-3-5-17(15)26-18(20)21/h2-5,14,16,18H,6-13H2,1H3,(H2,22,23,24)
InChIKeyOLYYHXXZAUJZDB-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.83
Rot. Bonds10

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111864710) has the molecular formula C19H28F2N4O and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111864710
Molecular FormulaC19H28F2N4O
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1OC(F)F
InChIInChI=1S/C19H28F2N4O/c1-22-19(23-10-11-25(16-8-9-16)13-14-6-7-14)24-12-15-4-2-3-5-17(15)26-18(20)21/h2-5,14,16,18H,6-13H2,1H3,(H2,22,23,24)
InChIKeyOLYYHXXZAUJZDB-UHFFFAOYSA-N
XLogP2.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.83
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-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215654
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866257
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374643
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374642
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006245
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111865298
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848387
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970488

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 111864710) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is OLYYHXXZAUJZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O/c1-22-19(23-10-11-25(16-8-9-16)13-14-6-7-14)24-12-15-4-2-3-5-17(15)26-18(20)21/h2-5,14,16,18H,6-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 366.46 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111864710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).