1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine

C25H41N5O — CID 111919697

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(Cc2ccc(OC)cc2)CC1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C25H41N5O/c1-26-25(28-22-13-16-30(19-22)23-5-3-4-6-23)27-17-20-11-14-29(15-12-20)18-21-7-9-24(31-2)10-8-21/h7-10,20,22-23H,3-6,11-19H2,1-2H3,(H2,26,27,28)
InChIKeyPQODUVHXRYDCRJ-UHFFFAOYSA-N
MW427.64 g/mol
LogP3.09
Rot. Bonds7

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine (PubChem CID 111919697) has the molecular formula C25H41N5O and a molecular weight of 427.64 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
PubChem CID111919697
Molecular FormulaC25H41N5O
Molecular Weight427.64 g/mol
Exact Mass427.33
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(Cc2ccc(OC)cc2)CC1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C25H41N5O/c1-26-25(28-22-13-16-30(19-22)23-5-3-4-6-23)27-17-20-11-14-29(15-12-20)18-21-7-9-24(31-2)10-8-21/h7-10,20,22-23H,3-6,11-19H2,1-2H3,(H2,26,27,28)
InChIKeyPQODUVHXRYDCRJ-UHFFFAOYSA-N
XLogP3.09
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915565
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962715
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111918550
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
1-(1-benzylpiperidin-4-yl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110986775
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111919364
ethyl 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110964868
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158534

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine (CID 111919697) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine is C/N=C(\NCC1CCN(Cc2ccc(OC)cc2)CC1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The InChIKey is PQODUVHXRYDCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O/c1-26-25(28-22-13-16-30(19-22)23-5-3-4-6-23)27-17-20-11-14-29(15-12-20)18-21-7-9-24(31-2)10-8-21/h7-10,20,22-23H,3-6,11-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine has a molecular weight of 427.64 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111919697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).