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

C15H33IN4O — CID 111195269

IUPACN-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/C)NCCNC(=O)C(C)C.I
InChIInChI=1S/C15H32N4O.HI/c1-6-7-8-9-13(4)19-15(16-5)18-11-10-17-14(20)12(2)3;/h12-13H,6-11H2,1-5H3,(H,17,20)(H2,16,18,19);1H
InChIKeyPCRCFJRUPTYEDT-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.51
Rot. Bonds9

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

N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111195269) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111195269
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC NameN-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/C)NCCNC(=O)C(C)C.I
InChIInChI=1S/C15H32N4O.HI/c1-6-7-8-9-13(4)19-15(16-5)18-11-10-17-14(20)12(2)3;/h12-13H,6-11H2,1-5H3,(H,17,20)(H2,16,18,19);1H
InChIKeyPCRCFJRUPTYEDT-UHFFFAOYSA-N
XLogP2.51
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.51
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-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111203705
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
CID 111195279
methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
CID 111195280
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
N-[2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111212404
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111195269) is N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide is CCCCCC(C)N/C(=N/C)NCCNC(=O)C(C)C.I.
What is the InChIKey of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is PCRCFJRUPTYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-6-7-8-9-13(4)19-15(16-5)18-11-10-17-14(20)12(2)3;/h12-13H,6-11H2,1-5H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111195269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).