3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide

C20H32N4O — CID 109470566

IUPAC3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC2(CC)CCC2)c1
InChIInChI=1S/C20H32N4O/c1-4-12-22-18(25)17-9-6-8-16(13-17)14-23-19(21-3)24-15-20(5-2)10-7-11-20/h6,8-9,13H,4-5,7,10-12,14-15H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyICESXZBPOXTKMS-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.07
Rot. Bonds8

About 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide

3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide (PubChem CID 109470566) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
PubChem CID109470566
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC2(CC)CCC2)c1
InChIInChI=1S/C20H32N4O/c1-4-12-22-18(25)17-9-6-8-16(13-17)14-23-19(21-3)24-15-20(5-2)10-7-11-20/h6,8-9,13H,4-5,7,10-12,14-15H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyICESXZBPOXTKMS-UHFFFAOYSA-N
XLogP3.07
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111854808
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111138081
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109469665
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111845724

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide (CID 109470566) is 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN/C(=N/C)NCC2(CC)CCC2)c1.
What is the InChIKey of 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is ICESXZBPOXTKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-4-12-22-18(25)17-9-6-8-16(13-17)14-23-19(21-3)24-15-20(5-2)10-7-11-20/h6,8-9,13H,4-5,7,10-12,14-15H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 344.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 109470566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).