N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C23H34IN5O — CID 111390258

IUPACN-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCCc1ccc(NC(C)=O)cc1)c1ccccc1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-28(22-9-6-5-7-10-22)18-8-16-25-23(24-3)26-17-15-20-11-13-21(14-12-20)27-19(2)29;/h5-7,9-14H,4,8,15-18H2,1-3H3,(H,27,29)(H2,24,25,26);1H
InChIKeyRJPDTLPAXMDVFG-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.89
Rot. Bonds10

About N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111390258) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111390258
Molecular FormulaC23H34IN5O
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC NameN-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCCc1ccc(NC(C)=O)cc1)c1ccccc1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-28(22-9-6-5-7-10-22)18-8-16-25-23(24-3)26-17-15-20-11-13-21(14-12-20)27-19(2)29;/h5-7,9-14H,4,8,15-18H2,1-3H3,(H,27,29)(H2,24,25,26);1H
InChIKeyRJPDTLPAXMDVFG-UHFFFAOYSA-N
XLogP3.89
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111390259
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111389820
4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111389998
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111768020
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111390258) is N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN(CCCN/C(=N\C)NCCc1ccc(NC(C)=O)cc1)c1ccccc1.I.
What is the InChIKey of N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is RJPDTLPAXMDVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-4-28(22-9-6-5-7-10-22)18-8-16-25-23(24-3)26-17-15-20-11-13-21(14-12-20)27-19(2)29;/h5-7,9-14H,4,8,15-18H2,1-3H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111390258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).