N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C21H24N6O — CID 110955024

IUPACN-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C21H24N6O/c1-22-21(23-14-17-7-3-2-4-8-17)24-15-18-9-5-10-19(13-18)26-20(28)16-27-12-6-11-25-27/h2-13H,14-16H2,1H3,(H,26,28)(H2,22,23,24)
InChIKeyYOCKEAOLYUWWKM-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.39
Rot. Bonds7

About N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 110955024) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID110955024
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC NameN-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C21H24N6O/c1-22-21(23-14-17-7-3-2-4-8-17)24-15-18-9-5-10-19(13-18)26-20(28)16-27-12-6-11-25-27/h2-13H,14-16H2,1H3,(H,26,28)(H2,22,23,24)
InChIKeyYOCKEAOLYUWWKM-UHFFFAOYSA-N
XLogP2.39
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
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

N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
N-[3-[[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 109464690
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111403146
N-[3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111324532
N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633066
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111401211
N-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111320171
N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111139608
N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111947664
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
N-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111557859
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111000222

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 110955024) is N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is C/N=C(\NCc1ccccc1)NCc1cccc(NC(=O)Cn2cccn2)c1.
What is the InChIKey of N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is YOCKEAOLYUWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-22-21(23-14-17-7-3-2-4-8-17)24-15-18-9-5-10-19(13-18)26-20(28)16-27-12-6-11-25-27/h2-13H,14-16H2,1H3,(H,26,28)(H2,22,23,24).
What are the key properties of N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 376.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 110955024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).