1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C25H34N6O — CID 111583416

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCNC(=O)C2)cc1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C25H34N6O/c1-26-25(29-17-23-8-5-14-30(23)18-21-6-3-2-4-7-21)28-16-20-9-11-22(12-10-20)31-15-13-27-24(32)19-31/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyRCBKFZHHAMTRHJ-UHFFFAOYSA-N
MW434.59 g/mol
LogP1.95
Rot. Bonds7

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111583416) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111583416
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCNC(=O)C2)cc1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C25H34N6O/c1-26-25(29-17-23-8-5-14-30(23)18-21-6-3-2-4-7-21)28-16-20-9-11-22(12-10-20)31-15-13-27-24(32)19-31/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyRCBKFZHHAMTRHJ-UHFFFAOYSA-N
XLogP1.95
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111583082
1-(2,2-diphenylethyl)-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111356831
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111583819
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111582928
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723687

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111583416) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCNC(=O)C2)cc1)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is RCBKFZHHAMTRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-26-25(29-17-23-8-5-14-30(23)18-21-6-3-2-4-7-21)28-16-20-9-11-22(12-10-20)31-15-13-27-24(32)19-31/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,27,32)(H2,26,28,29).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 434.59 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111583416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).