1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine

C25H42N6 — CID 111920137

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N\C)NC2CCN(C3CCCC3)C2)CC1
InChIInChI=1S/C25H42N6/c1-3-29-14-16-30(17-15-29)19-22-9-5-4-8-21(22)18-27-25(26-2)28-23-12-13-31(20-23)24-10-6-7-11-24/h4-5,8-9,23-24H,3,6-7,10-20H2,1-2H3,(H2,26,27,28)
InChIKeyJNLZIKIBPHKHSF-UHFFFAOYSA-N
MW426.65 g/mol
LogP2.51
Rot. Bonds7

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (PubChem CID 111920137) has the molecular formula C25H42N6 and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
PubChem CID111920137
Molecular FormulaC25H42N6
Molecular Weight426.65 g/mol
Exact Mass426.35
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N\C)NC2CCN(C3CCCC3)C2)CC1
InChIInChI=1S/C25H42N6/c1-3-29-14-16-30(17-15-29)19-22-9-5-4-8-21(22)18-27-25(26-2)28-23-12-13-31(20-23)24-10-6-7-11-24/h4-5,8-9,23-24H,3,6-7,10-20H2,1-2H3,(H2,26,27,28)
InChIKeyJNLZIKIBPHKHSF-UHFFFAOYSA-N
XLogP2.51
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 52.51
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-cyclopentylpyrrolidin-3-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111918842
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111918525
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111978527
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918682
N-[4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111918254
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111920118
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119150641

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (CID 111920137) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is CCN1CCN(Cc2ccccc2CN/C(=N\C)NC2CCN(C3CCCC3)C2)CC1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is JNLZIKIBPHKHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6/c1-3-29-14-16-30(17-15-29)19-22-9-5-4-8-21(22)18-27-25(26-2)28-23-12-13-31(20-23)24-10-6-7-11-24/h4-5,8-9,23-24H,3,6-7,10-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 426.65 g/mol, XLogP of 2.51, 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-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111920137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).