N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

C22H29N5O2 — CID 111668924

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H29N5O2/c1-23-20(28)18-10-8-17(9-11-18)15-26-22(24-2)25-13-12-16-6-5-7-19(14-16)21(29)27(3)4/h5-11,14H,12-13,15H2,1-4H3,(H,23,28)(H2,24,25,26)
InChIKeyVXISOTHIKOKWPM-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.66
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111668924) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111668924
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C22H29N5O2/c1-23-20(28)18-10-8-17(9-11-18)15-26-22(24-2)25-13-12-16-6-5-7-19(14-16)21(29)27(3)4/h5-11,14H,12-13,15H2,1-4H3,(H,23,28)(H2,24,25,26)
InChIKeyVXISOTHIKOKWPM-UHFFFAOYSA-N
XLogP1.66
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.66
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-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571
3-[2-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668822
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
3-[2-[[N-[[4-(4-fluorophenoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669872
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164
3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632651
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
N,N-dimethyl-3-[2-[[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668404
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755
3-[2-[[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670579
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111668924) is N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(C(=O)NC)cc1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is VXISOTHIKOKWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-23-20(28)18-10-8-17(9-11-18)15-26-22(24-2)25-13-12-16-6-5-7-19(14-16)21(29)27(3)4/h5-11,14H,12-13,15H2,1-4H3,(H,23,28)(H2,24,25,26).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 395.51 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111668924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).