4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C20H25N5O2 — CID 111875269

IUPAC4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-22-20(23-12-14-4-8-16(9-5-14)18(21)26)24-13-15-6-10-17(11-7-15)19(27)25(2)3/h4-11H,12-13H2,1-3H3,(H2,21,26)(H2,22,23,24)
InChIKeyXWKQDONUOVOTQV-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.35
Rot. Bonds6

About 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111875269) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111875269
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-22-20(23-12-14-4-8-16(9-5-14)18(21)26)24-13-15-6-10-17(11-7-15)19(27)25(2)3/h4-11H,12-13H2,1-3H3,(H2,21,26)(H2,22,23,24)
InChIKeyXWKQDONUOVOTQV-UHFFFAOYSA-N
XLogP1.35
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
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

3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111346125
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110967135
N,N-dimethyl-4-[[[N'-methyl-N-(naphthalen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111874361
4-[[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874005
4-[[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873147
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
4-[[[N-(3-anilinopropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875007

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111875269) is 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(C(N)=O)cc1)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is XWKQDONUOVOTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-22-20(23-12-14-4-8-16(9-5-14)18(21)26)24-13-15-6-10-17(11-7-15)19(27)25(2)3/h4-11H,12-13H2,1-3H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 367.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111875269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).