1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

C21H34FN5 — CID 111497487

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C21H34FN5/c1-23-20(24-16-18-6-8-19(22)9-7-18)25-17-21(10-14-26(2)15-11-21)27-12-4-3-5-13-27/h6-9H,3-5,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyQFNMDWIZGZXEKQ-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.44
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 111497487) has the molecular formula C21H34FN5 and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
PubChem CID111497487
Molecular FormulaC21H34FN5
Molecular Weight375.54 g/mol
Exact Mass375.28
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C21H34FN5/c1-23-20(24-16-18-6-8-19(22)9-7-18)25-17-21(10-14-26(2)15-11-21)27-12-4-3-5-13-27/h6-9H,3-5,10-17H2,1-2H3,(H2,23,24,25)
InChIKeyQFNMDWIZGZXEKQ-UHFFFAOYSA-N
XLogP2.44
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.44
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-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111990276
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111989561
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497415
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292642
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111986960
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111835665
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (CID 111497487) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCc1ccc(F)cc1)NCC1(N2CCCCC2)CCN(C)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is QFNMDWIZGZXEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5/c1-23-20(24-16-18-6-8-19(22)9-7-18)25-17-21(10-14-26(2)15-11-21)27-12-4-3-5-13-27/h6-9H,3-5,10-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 375.54 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111497487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).