4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C17H25IN4O3 — CID 111844976

IUPAC4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H24N4O3.HI/c1-18-17(19-8-2-3-16(22)21-13-5-6-13)20-10-12-4-7-14-15(9-12)24-11-23-14;/h4,7,9,13H,2-3,5-6,8,10-11H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyZAXFBXDXUCLCSU-UHFFFAOYSA-N
MW460.32 g/mol
LogP1.76
Rot. Bonds7

About 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111844976) has the molecular formula C17H25IN4O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111844976
Molecular FormulaC17H25IN4O3
Molecular Weight460.32 g/mol
Exact Mass460.10
IUPAC Name4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H24N4O3.HI/c1-18-17(19-8-2-3-16(22)21-13-5-6-13)20-10-12-4-7-14-15(9-12)24-11-23-14;/h4,7,9,13H,2-3,5-6,8,10-11H2,1H3,(H,21,22)(H2,18,19,20);1H
InChIKeyZAXFBXDXUCLCSU-UHFFFAOYSA-N
XLogP1.76
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111131681
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111131682
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111844344
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559045
methyl 7-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111843402
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111844976) is 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is ZAXFBXDXUCLCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.HI/c1-18-17(19-8-2-3-16(22)21-13-5-6-13)20-10-12-4-7-14-15(9-12)24-11-23-14;/h4,7,9,13H,2-3,5-6,8,10-11H2,1H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 460.32 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111844976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).