N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C23H33N5O — CID 111390183

IUPACN-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCN(CC)c2ccccc2)c1
InChIInChI=1S/C23H33N5O/c1-4-25-22(29)20-12-9-11-19(17-20)18-27-23(24-3)26-15-10-16-28(5-2)21-13-7-6-8-14-21/h6-9,11-14,17H,4-5,10,15-16,18H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyKBFLBVIUWSQHGR-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.02
Rot. Bonds10

About N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111390183) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111390183
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC NameN-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCN(CC)c2ccccc2)c1
InChIInChI=1S/C23H33N5O/c1-4-25-22(29)20-12-9-11-19(17-20)18-27-23(24-3)26-15-10-16-28(5-2)21-13-7-6-8-14-21/h6-9,11-14,17H,4-5,10,15-16,18H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyKBFLBVIUWSQHGR-UHFFFAOYSA-N
XLogP3.02
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111390487
3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111390376
4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111389998
3-[[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111010782
N-[3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111390070
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111691238
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111390013
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111390183) is N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCCCN(CC)c2ccccc2)c1.
What is the InChIKey of N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is KBFLBVIUWSQHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-4-25-22(29)20-12-9-11-19(17-20)18-27-23(24-3)26-15-10-16-28(5-2)21-13-7-6-8-14-21/h6-9,11-14,17H,4-5,10,15-16,18H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 395.55 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111390183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).