N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

C22H31IN4O3 — CID 111880396

IUPACN-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCNC(=O)c1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(26-16-18-8-6-7-9-20(18)29-5-2)25-15-14-24-21(27)17-10-12-19(28-3)13-11-17;/h6-13H,4-5,14-16H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyBXXWPBCGKCIUHZ-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.20
Rot. Bonds10

About N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (PubChem CID 111880396) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
PubChem CID111880396
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCNC(=O)c1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(26-16-18-8-6-7-9-20(18)29-5-2)25-15-14-24-21(27)17-10-12-19(28-3)13-11-17;/h6-13H,4-5,14-16H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyBXXWPBCGKCIUHZ-UHFFFAOYSA-N
XLogP3.20
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
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

N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111577237
N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111359272
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170036
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
N-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110968150
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111361491
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (CID 111880396) is N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCNC(=O)c1ccc(OC)cc1.I.
What is the InChIKey of N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The InChIKey is BXXWPBCGKCIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-4-23-22(26-16-18-8-6-7-9-20(18)29-5-2)25-15-14-24-21(27)17-10-12-19(28-3)13-11-17;/h6-13H,4-5,14-16H2,1-3H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111880396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).