3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H29N5O2 — CID 111633471

IUPAC3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H29N5O2/c1-23-21(29)19-10-6-9-17(15-19)11-13-25-22(24-2)26-14-12-20(28)27-16-18-7-4-3-5-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,23,29)(H,27,28)(H2,24,25,26)
InChIKeyWPBXOFYQWOAUGR-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.46
Rot. Bonds9

About 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111633471) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111633471
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H29N5O2/c1-23-21(29)19-10-6-9-17(15-19)11-13-25-22(24-2)26-14-12-20(28)27-16-18-7-4-3-5-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,23,29)(H,27,28)(H2,24,25,26)
InChIKeyWPBXOFYQWOAUGR-UHFFFAOYSA-N
XLogP1.46
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.46
H-Bond Donors ≤ 54
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

N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633912
N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide
CID 111633233
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide
CID 16664467
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111633471) is 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(\NCCC(=O)NCc1ccccc1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is WPBXOFYQWOAUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-23-21(29)19-10-6-9-17(15-19)11-13-25-22(24-2)26-14-12-20(28)27-16-18-7-4-3-5-8-18/h3-10,15H,11-14,16H2,1-2H3,(H,23,29)(H,27,28)(H2,24,25,26).
What are the key properties of 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 395.51 g/mol, XLogP of 1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111633471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).