1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine

C18H28FN3O — CID 111839753

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCCc1cccc(F)c1
InChIInChI=1S/C18H28FN3O/c1-20-18(22-11-4-12-23-14-16-8-9-16)21-10-3-6-15-5-2-7-17(19)13-15/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3,(H2,20,21,22)
InChIKeyQHMXYFQORNMVIU-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.74
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine (PubChem CID 111839753) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
PubChem CID111839753
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCCc1cccc(F)c1
InChIInChI=1S/C18H28FN3O/c1-20-18(22-11-4-12-23-14-16-8-9-16)21-10-3-6-15-5-2-7-17(19)13-15/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3,(H2,20,21,22)
InChIKeyQHMXYFQORNMVIU-UHFFFAOYSA-N
XLogP2.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111391623
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111391622
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
3-[3-(cyclopropylmethoxy)propyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285372
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111396350
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642824
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111390660
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646133

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine (CID 111839753) is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCCCc1cccc(F)c1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine?
The InChIKey is QHMXYFQORNMVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-20-18(22-11-4-12-23-14-16-8-9-16)21-10-3-6-15-5-2-7-17(19)13-15/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine has a molecular weight of 321.44 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111839753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).