N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C24H32IN5O — CID 111341582

IUPACN-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCn1ccc2ccccc21)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C24H31N5O.HI/c1-3-25-24(27-16-13-20-9-11-22(12-10-20)28-19(2)30)26-15-6-17-29-18-14-21-7-4-5-8-23(21)29;/h4-5,7-12,14,18H,3,6,13,15-17H2,1-2H3,(H,28,30)(H2,25,26,27);1H
InChIKeyMFNJIFYNGBWIOT-UHFFFAOYSA-N
MW533.46 g/mol
LogP4.41
Rot. Bonds9

About N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111341582) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111341582
Molecular FormulaC24H32IN5O
Molecular Weight533.46 g/mol
Exact Mass533.17
IUPAC NameN-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCn1ccc2ccccc21)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C24H31N5O.HI/c1-3-25-24(27-16-13-20-9-11-22(12-10-20)28-19(2)30)26-15-6-17-29-18-14-21-7-4-5-8-23(21)29;/h4-5,7-12,14,18H,3,6,13,15-17H2,1-2H3,(H,28,30)(H2,25,26,27);1H
InChIKeyMFNJIFYNGBWIOT-UHFFFAOYSA-N
XLogP4.41
TPSA70.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 54.41
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-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111341128
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111906029
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111341258
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341378
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine
CID 111341379

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111341582) is N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CCCn1ccc2ccccc21)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is MFNJIFYNGBWIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-3-25-24(27-16-13-20-9-11-22(12-10-20)28-19(2)30)26-15-6-17-29-18-14-21-7-4-5-8-23(21)29;/h4-5,7-12,14,18H,3,6,13,15-17H2,1-2H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111341582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).