N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C22H31IN4O2 — CID 111636780

IUPACN-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCc1ccccc1CC.I
InChIInChI=1S/C22H30N4O2.HI/c1-5-18-9-7-8-10-19(18)15-25-22(23-6-2)24-14-17-11-12-21(28-4)20(13-17)26-16(3)27;/h7-13H,5-6,14-15H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyISZYONLHGRNAMD-UHFFFAOYSA-N
MW510.42 g/mol
LogP4.09
Rot. Bonds8

About N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111636780) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111636780
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC NameN-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCc1ccccc1CC.I
InChIInChI=1S/C22H30N4O2.HI/c1-5-18-9-7-8-10-19(18)15-25-22(23-6-2)24-14-17-11-12-21(28-4)20(13-17)26-16(3)27;/h7-13H,5-6,14-15H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyISZYONLHGRNAMD-UHFFFAOYSA-N
XLogP4.09
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111556363
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CID 111899734
N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111876095
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CID 111523967
N-[5-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111852924
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111215577
N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111401858
N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 109420161
N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111320311
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
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N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
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2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111988010

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111636780) is N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCc1ccccc1CC.I.
What is the InChIKey of N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is ISZYONLHGRNAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-5-18-9-7-8-10-19(18)15-25-22(23-6-2)24-14-17-11-12-21(28-4)20(13-17)26-16(3)27;/h7-13H,5-6,14-15H2,1-4H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111636780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).