3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H34IN5O2 — CID 111631941

IUPAC3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H33N5O2.HI/c1-4-25-23(27-13-12-18-6-5-7-20(16-18)22(29)24-2)28-17-19-8-10-21(11-9-19)26-14-15-30-3;/h5-11,16,26H,4,12-15,17H2,1-3H3,(H,24,29)(H2,25,27,28);1H
InChIKeyBIZAOSNNFSXACK-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.02
Rot. Bonds11

About 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631941) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631941
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC Name3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H33N5O2.HI/c1-4-25-23(27-13-12-18-6-5-7-20(16-18)22(29)24-2)28-17-19-8-10-21(11-9-19)26-14-15-30-3;/h5-11,16,26H,4,12-15,17H2,1-3H3,(H,24,29)(H2,25,27,28);1H
InChIKeyBIZAOSNNFSXACK-UHFFFAOYSA-N
XLogP3.02
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111358486
3-[2-[[N'-[(4-cyanophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634206
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634354
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110939084
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111456460
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
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'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631941) is 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is BIZAOSNNFSXACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-4-25-23(27-13-12-18-6-5-7-20(16-18)22(29)24-2)28-17-19-8-10-21(11-9-19)26-14-15-30-3;/h5-11,16,26H,4,12-15,17H2,1-3H3,(H,24,29)(H2,25,27,28);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).