3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C20H34IN5O2 — CID 111669349

IUPAC3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-6-15(2)24-18(26)11-13-23-20(21-3)22-12-10-16-8-7-9-17(14-16)19(27)25(4)5;/h7-9,14-15H,6,10-13H2,1-5H3,(H,24,26)(H2,21,22,23);1H
InChIKeyPXHVZRFDDXLIIJ-UHFFFAOYSA-N
MW503.43 g/mol
LogP2.02
Rot. Bonds9

About 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111669349) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111669349
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Name3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-6-15(2)24-18(26)11-13-23-20(21-3)22-12-10-16-8-7-9-17(14-16)19(27)25(4)5;/h7-9,14-15H,6,10-13H2,1-5H3,(H,24,26)(H2,21,22,23);1H
InChIKeyPXHVZRFDDXLIIJ-UHFFFAOYSA-N
XLogP2.02
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 52.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111772768
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111215315

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111669349) is 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is PXHVZRFDDXLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-6-15(2)24-18(26)11-13-23-20(21-3)22-12-10-16-8-7-9-17(14-16)19(27)25(4)5;/h7-9,14-15H,6,10-13H2,1-5H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111669349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).