2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide

C14H31IN4O — CID 111195279

IUPAC2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/C)NCC(=O)NCCC.I
InChIInChI=1S/C14H30N4O.HI/c1-5-7-8-9-12(3)18-14(15-4)17-11-13(19)16-10-6-2;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyQGVUOFVXEJLGCE-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.26
Rot. Bonds9

About 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide

2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide (PubChem CID 111195279) has the molecular formula C14H31IN4O and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
PubChem CID111195279
Molecular FormulaC14H31IN4O
Molecular Weight398.33 g/mol
Exact Mass398.15
IUPAC Name2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/C)NCC(=O)NCCC.I
InChIInChI=1S/C14H30N4O.HI/c1-5-7-8-9-12(3)18-14(15-4)17-11-13(19)16-10-6-2;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H
InChIKeyQGVUOFVXEJLGCE-UHFFFAOYSA-N
XLogP2.26
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
CID 111195280
N-(2-methoxyethyl)-2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]acetamide
CID 111212331
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
N-cyclohexyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195692
N-(furan-2-ylmethyl)-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195464
methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 110949645
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500322
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178

Frequently Asked Questions

What is the IUPAC name of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide (CID 111195279) is 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide is CCCCCC(C)N/C(=N/C)NCC(=O)NCCC.I.
What is the InChIKey of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide?
The InChIKey is QGVUOFVXEJLGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.HI/c1-5-7-8-9-12(3)18-14(15-4)17-11-13(19)16-10-6-2;/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18);1H.
What are the key properties of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide?
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide has a molecular weight of 398.33 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111195279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).