4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide

C26H37N5O — CID 111583824

IUPAC4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H37N5O/c1-4-30(5-2)25(32)23-15-13-21(14-16-23)18-28-26(27-3)29-19-24-12-9-17-31(24)20-22-10-7-6-8-11-22/h6-8,10-11,13-16,24H,4-5,9,12,17-20H2,1-3H3,(H2,27,28,29)
InChIKeyXFDWXAUHNKPSQU-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.50
Rot. Bonds9

About 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide

4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111583824) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
PubChem CID111583824
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC Name4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H37N5O/c1-4-30(5-2)25(32)23-15-13-21(14-16-23)18-28-26(27-3)29-19-24-12-9-17-31(24)20-22-10-7-6-8-11-22/h6-8,10-11,13-16,24H,4-5,9,12,17-20H2,1-3H3,(H2,27,28,29)
InChIKeyXFDWXAUHNKPSQU-UHFFFAOYSA-N
XLogP3.50
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.50
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

4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111583082
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
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111583008
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111583027
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111583416
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111260471

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide (CID 111583824) is 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC2CCCN2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is XFDWXAUHNKPSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-4-30(5-2)25(32)23-15-13-21(14-16-23)18-28-26(27-3)29-19-24-12-9-17-31(24)20-22-10-7-6-8-11-22/h6-8,10-11,13-16,24H,4-5,9,12,17-20H2,1-3H3,(H2,27,28,29).
What are the key properties of 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 435.62 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111583824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).