3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C14H30IN5O2 — CID 111382633

IUPAC3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C14H29N5O2.HI/c1-10(2)18-11(20)7-8-16-13(15-6)17-9-12(21)19-14(3,4)5;/h10H,7-9H2,1-6H3,(H,18,20)(H,19,21)(H2,15,16,17);1H
InChIKeyMSDYUVHPLIBHNK-UHFFFAOYSA-N
MW427.33 g/mol
LogP0.60
Rot. Bonds6

About 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111382633) has the molecular formula C14H30IN5O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111382633
Molecular FormulaC14H30IN5O2
Molecular Weight427.33 g/mol
Exact Mass427.14
IUPAC Name3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C14H29N5O2.HI/c1-10(2)18-11(20)7-8-16-13(15-6)17-9-12(21)19-14(3,4)5;/h10H,7-9H2,1-6H3,(H,18,20)(H,19,21)(H2,15,16,17);1H
InChIKeyMSDYUVHPLIBHNK-UHFFFAOYSA-N
XLogP0.60
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 50.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111382633) is 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC(C)C)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is MSDYUVHPLIBHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O2.HI/c1-10(2)18-11(20)7-8-16-13(15-6)17-9-12(21)19-14(3,4)5;/h10H,7-9H2,1-6H3,(H,18,20)(H,19,21)(H2,15,16,17);1H.
What are the key properties of 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111382633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).