3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C16H34IN5O — CID 111316687

IUPAC3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-9-18-15(22)6-10-19-16(17-4)20-14-7-11-21(12-8-14)13(2)3;/h13-14H,5-12H2,1-4H3,(H,18,22)(H2,17,19,20);1H
InChIKeyGUADVWDTEPSCFQ-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.56
Rot. Bonds7

About 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111316687) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111316687
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-9-18-15(22)6-10-19-16(17-4)20-14-7-11-21(12-8-14)13(2)3;/h13-14H,5-12H2,1-4H3,(H,18,22)(H2,17,19,20);1H
InChIKeyGUADVWDTEPSCFQ-UHFFFAOYSA-N
XLogP1.56
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.56
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

1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-propylacetamide
CID 111318596
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111990748
1-(2-butoxyethyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317622
1-(3-ethoxypropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317829
2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319262
3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111937427
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
1-(5-methoxypentyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316831
N-cyclohexyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111226709
3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 110992517

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111316687) is 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is GUADVWDTEPSCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-5-9-18-15(22)6-10-19-16(17-4)20-14-7-11-21(12-8-14)13(2)3;/h13-14H,5-12H2,1-4H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111316687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).