3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C24H30N6O — CID 111669300

IUPAC3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H30N6O/c1-25-24(26-13-12-19-10-7-11-22(14-19)23(31)29(2)3)27-15-21-16-28-30(18-21)17-20-8-5-4-6-9-20/h4-11,14,16,18H,12-13,15,17H2,1-3H3,(H2,25,26,27)
InChIKeyZTOLOVMDSMHENK-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.54
Rot. Bonds8

About 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669300) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669300
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H30N6O/c1-25-24(26-13-12-19-10-7-11-22(14-19)23(31)29(2)3)27-15-21-16-28-30(18-21)17-20-8-5-4-6-9-20/h4-11,14,16,18H,12-13,15,17H2,1-3H3,(H2,25,26,27)
InChIKeyZTOLOVMDSMHENK-UHFFFAOYSA-N
XLogP2.54
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.54
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

3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
4-[[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873961
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394873
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755
3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670568
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668622
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111669588
N,N-dimethyl-3-[2-[[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668404
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
3-[2-[[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670579
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900371
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669300) is 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is ZTOLOVMDSMHENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-25-24(26-13-12-19-10-7-11-22(14-19)23(31)29(2)3)27-15-21-16-28-30(18-21)17-20-8-5-4-6-9-20/h4-11,14,16,18H,12-13,15,17H2,1-3H3,(H2,25,26,27).
What are the key properties of 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 418.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).