N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

C23H33IN4O4 — CID 111683515

IUPACN-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C23H32N4O4.HI/c1-5-24-23(27-16-17(2)31-21-12-7-6-11-20(21)30-4)26-14-13-25-22(28)18-9-8-10-19(15-18)29-3;/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27);1H
InChIKeyAMADYYRLHKTIIK-UHFFFAOYSA-N
MW556.45 g/mol
LogP3.07
Rot. Bonds11

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

N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111683515) has the molecular formula C23H33IN4O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID111683515
Molecular FormulaC23H33IN4O4
Molecular Weight556.45 g/mol
Exact Mass556.15
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C23H32N4O4.HI/c1-5-24-23(27-16-17(2)31-21-12-7-6-11-20(21)30-4)26-14-13-25-22(28)18-9-8-10-19(15-18)29-3;/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27);1H
InChIKeyAMADYYRLHKTIIK-UHFFFAOYSA-N
XLogP3.07
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111684954
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111683330
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111989529
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111679711
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111683515) is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCNC(=O)c1cccc(OC)c1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is AMADYYRLHKTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4.HI/c1-5-24-23(27-16-17(2)31-21-12-7-6-11-20(21)30-4)26-14-13-25-22(28)18-9-8-10-19(15-18)29-3;/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111683515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).