1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

C25H31F2N5 — CID 111984431

IUPAC1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H31F2N5/c1-28-25(29-12-4-5-19-16-30-24-7-3-2-6-21(19)24)31-20-10-13-32(14-11-20)17-18-8-9-22(26)23(27)15-18/h2-3,6-9,15-16,20,30H,4-5,10-14,17H2,1H3,(H2,28,29,31)
InChIKeyBZKXIMXJPIBIQB-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.21
Rot. Bonds7

About 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (PubChem CID 111984431) has the molecular formula C25H31F2N5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
PubChem CID111984431
Molecular FormulaC25H31F2N5
Molecular Weight439.55 g/mol
Exact Mass439.25
IUPAC Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H31F2N5/c1-28-25(29-12-4-5-19-16-30-24-7-3-2-6-21(19)24)31-20-10-13-32(14-11-20)17-18-8-9-22(26)23(27)15-18/h2-3,6-9,15-16,20,30H,4-5,10-14,17H2,1H3,(H2,28,29,31)
InChIKeyBZKXIMXJPIBIQB-UHFFFAOYSA-N
XLogP4.21
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.21
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-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984252
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111984174
1-(1-butylpiperidin-4-yl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine;hydroiodide
CID 111984656
methyl 4-[[N-[3-(1H-indol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111984563
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111984187
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200
N-[1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55950440
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111984168
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (CID 111984431) is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The InChIKey is BZKXIMXJPIBIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5/c1-28-25(29-12-4-5-19-16-30-24-7-3-2-6-21(19)24)31-20-10-13-32(14-11-20)17-18-8-9-22(26)23(27)15-18/h2-3,6-9,15-16,20,30H,4-5,10-14,17H2,1H3,(H2,28,29,31).
What are the key properties of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine has a molecular weight of 439.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111984431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).