1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

C24H31FN4 — CID 111638534

IUPAC1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(c2cccc(F)c2)CC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31FN4/c1-26-23(27-18-24(12-13-24)20-8-5-9-21(25)16-20)28-22-10-14-29(15-11-22)17-19-6-3-2-4-7-19/h2-9,16,22H,10-15,17-18H2,1H3,(H2,26,27,28)
InChIKeyCICKYTGMLAORIT-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.69
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 111638534) has the molecular formula C24H31FN4 and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID111638534
Molecular FormulaC24H31FN4
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(c2cccc(F)c2)CC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31FN4/c1-26-23(27-18-24(12-13-24)20-8-5-9-21(25)16-20)28-22-10-14-29(15-11-22)17-19-6-3-2-4-7-19/h2-9,16,22H,10-15,17-18H2,1H3,(H2,26,27,28)
InChIKeyCICKYTGMLAORIT-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.69
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-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638085
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111572747
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111830397
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111790792

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (CID 111638534) is 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is C/N=C(\NCC1(c2cccc(F)c2)CC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is CICKYTGMLAORIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4/c1-26-23(27-18-24(12-13-24)20-8-5-9-21(25)16-20)28-22-10-14-29(15-11-22)17-19-6-3-2-4-7-19/h2-9,16,22H,10-15,17-18H2,1H3,(H2,26,27,28).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 394.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111638534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).