1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

C19H25FN4 — CID 111394951

IUPAC1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCNc1ccccc1)NCCc1cccc(F)c1
InChIInChI=1S/C19H25FN4/c1-21-19(24-14-11-16-7-5-8-17(20)15-16)23-13-6-12-22-18-9-3-2-4-10-18/h2-5,7-10,15,22H,6,11-14H2,1H3,(H2,21,23,24)
InChIKeyKVPCQFKBHHEMRG-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.04
Rot. Bonds8

About 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111394951) has the molecular formula C19H25FN4 and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111394951
Molecular FormulaC19H25FN4
Molecular Weight328.44 g/mol
Exact Mass328.21
IUPAC Name1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCNc1ccccc1)NCCc1cccc(F)c1
InChIInChI=1S/C19H25FN4/c1-21-19(24-14-11-16-7-5-8-17(20)15-16)23-13-6-12-22-18-9-3-2-4-10-18/h2-5,7-10,15,22H,6,11-14H2,1H3,(H2,21,23,24)
InChIKeyKVPCQFKBHHEMRG-UHFFFAOYSA-N
XLogP3.04
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
N-[3-(3-fluorophenyl)propyl]aniline
CID 90949937
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111395838
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111396350
ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111559094

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111394951) is 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCCNc1ccccc1)NCCc1cccc(F)c1.
What is the InChIKey of 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is KVPCQFKBHHEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4/c1-21-19(24-14-11-16-7-5-8-17(20)15-16)23-13-6-12-22-18-9-3-2-4-10-18/h2-5,7-10,15,22H,6,11-14H2,1H3,(H2,21,23,24).
What are the key properties of 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 328.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111394951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).