3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H34IN5O — CID 111631761

IUPAC3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1ccccc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-25-23(26-15-9-17-28(3)21-12-6-5-7-13-21)27-16-14-19-10-8-11-20(18-19)22(29)24-2;/h5-8,10-13,18H,4,9,14-17H2,1-3H3,(H,24,29)(H2,25,26,27);1H
InChIKeyXKVUIQDQBGOLCJ-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.29
Rot. Bonds10

About 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631761) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631761
Molecular FormulaC23H34IN5O
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC Name3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1ccccc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H33N5O.HI/c1-4-25-23(26-15-9-17-28(3)21-12-6-5-7-13-21)27-16-14-19-10-8-11-20(18-19)22(29)24-2;/h5-8,10-13,18H,4,9,14-17H2,1-3H3,(H,24,29)(H2,25,26,27);1H
InChIKeyXKVUIQDQBGOLCJ-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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

3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632064
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801
3-[2-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669375
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110924966
3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632341
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632752
3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111390376
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631761) is 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCCN(C)c1ccccc1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is XKVUIQDQBGOLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-4-25-23(26-15-9-17-28(3)21-12-6-5-7-13-21)27-16-14-19-10-8-11-20(18-19)22(29)24-2;/h5-8,10-13,18H,4,9,14-17H2,1-3H3,(H,24,29)(H2,25,26,27);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).