3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C22H26N6O — CID 109451671

IUPAC3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCc1ccccc1-n1nc(C)cc1C
InChIInChI=1S/C22H26N6O/c1-15-11-16(2)28(27-15)20-10-5-4-8-19(20)14-26-22(24-3)25-13-17-7-6-9-18(12-17)21(23)29/h4-12H,13-14H2,1-3H3,(H2,23,29)(H2,24,25,26)
InChIKeyDWKZKXWEFGTEJD-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.45
Rot. Bonds6

About 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 109451671) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID109451671
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCc1ccccc1-n1nc(C)cc1C
InChIInChI=1S/C22H26N6O/c1-15-11-16(2)28(27-15)20-10-5-4-8-19(20)14-26-22(24-3)25-13-17-7-6-9-18(12-17)21(23)29/h4-12H,13-14H2,1-3H3,(H2,23,29)(H2,24,25,26)
InChIKeyDWKZKXWEFGTEJD-UHFFFAOYSA-N
XLogP2.45
TPSA97.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.45
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

3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111280087
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111217405
1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471567
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111846291
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
3-amino-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]butanamide
CID 119812835
N-[(3-carbamoylphenyl)methyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 32637022
3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111954466
(2S)-2-amino-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119340285
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561
3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111357348
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 109451671) is 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(N)=O)c1)NCc1ccccc1-n1nc(C)cc1C.
What is the InChIKey of 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is DWKZKXWEFGTEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-15-11-16(2)28(27-15)20-10-5-4-8-19(20)14-26-22(24-3)25-13-17-7-6-9-18(12-17)21(23)29/h4-12H,13-14H2,1-3H3,(H2,23,29)(H2,24,25,26).
What are the key properties of 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 390.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 109451671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).