1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine

C18H31FN4 — CID 111691852

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(F)c1
InChIInChI=1S/C18H31FN4/c1-14(2)23(15(3)4)11-7-10-21-18(20-5)22-13-16-8-6-9-17(19)12-16/h6,8-9,12,14-15H,7,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyNULNLVDZDUBOPP-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.00
Rot. Bonds8

About 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine

1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111691852) has the molecular formula C18H31FN4 and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111691852
Molecular FormulaC18H31FN4
Molecular Weight322.47 g/mol
Exact Mass322.25
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(F)c1
InChIInChI=1S/C18H31FN4/c1-14(2)23(15(3)4)11-7-10-21-18(20-5)22-13-16-8-6-9-17(19)12-16/h6,8-9,12,14-15H,7,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyNULNLVDZDUBOPP-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.00
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-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691401
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691933
1-[(3-cyanophenyl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691987
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
1-[7-(dimethylamino)heptyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877444
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111877925
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111691238
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111691237
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111691852) is 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(F)c1.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is NULNLVDZDUBOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4/c1-14(2)23(15(3)4)11-7-10-21-18(20-5)22-13-16-8-6-9-17(19)12-16/h6,8-9,12,14-15H,7,10-11,13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 322.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111691852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).