N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C22H25ClN6O — CID 111294449

IUPACN-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC/N=C(/NCc1cccc(NC(=O)Cn2cccn2)c1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C22H25ClN6O/c1-24-22(28(2)15-18-8-3-4-10-20(18)23)25-14-17-7-5-9-19(13-17)27-21(30)16-29-12-6-11-26-29/h3-13H,14-16H2,1-2H3,(H,24,25)(H,27,30)
InChIKeyYMOSIMAZDNVONT-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.38
Rot. Bonds7

About N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 111294449) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID111294449
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC NameN-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC/N=C(/NCc1cccc(NC(=O)Cn2cccn2)c1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C22H25ClN6O/c1-24-22(28(2)15-18-8-3-4-10-20(18)23)25-14-17-7-5-9-19(13-17)27-21(30)16-29-12-6-11-26-29/h3-13H,14-16H2,1-2H3,(H,24,25)(H,27,30)
InChIKeyYMOSIMAZDNVONT-UHFFFAOYSA-N
XLogP3.38
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.38
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

N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 109499514
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-[3-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 86841993
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111294838
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
CID 87037167
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
CID 71886224
N-[3-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 87037168
4-chloro-3-methylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55978865
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111294598

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 111294449) is N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is C/N=C(/NCc1cccc(NC(=O)Cn2cccn2)c1)N(C)Cc1ccccc1Cl.
What is the InChIKey of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is YMOSIMAZDNVONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-24-22(28(2)15-18-8-3-4-10-20(18)23)25-14-17-7-5-9-19(13-17)27-21(30)16-29-12-6-11-26-29/h3-13H,14-16H2,1-2H3,(H,24,25)(H,27,30).
What are the key properties of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 424.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 111294449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).