1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine

C18H29FN4 — CID 111875973

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C18H29FN4/c1-14-6-5-9-23(13-14)15(2)11-21-18(20-3)22-12-16-7-4-8-17(19)10-16/h4,7-8,10,14-15H,5-6,9,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyHBBWNYDZHZAPDM-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.61
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111875973) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111875973
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C18H29FN4/c1-14-6-5-9-23(13-14)15(2)11-21-18(20-3)22-12-16-7-4-8-17(19)10-16/h4,7-8,10,14-15H,5-6,9,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyHBBWNYDZHZAPDM-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.61
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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111200316
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668870
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111876785
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111251246
2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110977378
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213040
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877337
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111151834
1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111869556
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151833
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine (CID 111875973) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCc1cccc(F)c1)NCC(C)N1CCCC(C)C1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is HBBWNYDZHZAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4/c1-14-6-5-9-23(13-14)15(2)11-21-18(20-3)22-12-16-7-4-8-17(19)10-16/h4,7-8,10,14-15H,5-6,9,11-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 320.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111875973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).