1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C27H37N5O — CID 111583008

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C27H37N5O/c1-28-27(30-20-25-14-9-17-32(25)21-22-10-4-2-5-11-22)29-19-23-12-8-13-24(18-23)26(33)31-15-6-3-7-16-31/h2,4-5,8,10-13,18,25H,3,6-7,9,14-17,19-21H2,1H3,(H2,28,29,30)
InChIKeyGIRPOBDNIHIRPS-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.64
Rot. Bonds7

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111583008) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111583008
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C27H37N5O/c1-28-27(30-20-25-14-9-17-32(25)21-22-10-4-2-5-11-22)29-19-23-12-8-13-24(18-23)26(33)31-15-6-3-7-16-31/h2,4-5,8,10-13,18,25H,3,6-7,9,14-17,19-21H2,1H3,(H2,28,29,30)
InChIKeyGIRPOBDNIHIRPS-UHFFFAOYSA-N
XLogP3.64
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
3-[2-[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669387
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111583698
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111583082
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111582928
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111583819
2-methyl-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109465286
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111583008) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(C(=O)N2CCCCC2)c1)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is GIRPOBDNIHIRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-28-27(30-20-25-14-9-17-32(25)21-22-10-4-2-5-11-22)29-19-23-12-8-13-24(18-23)26(33)31-15-6-3-7-16-31/h2,4-5,8,10-13,18,25H,3,6-7,9,14-17,19-21H2,1H3,(H2,28,29,30).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 447.63 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111583008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).