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

C23H31IN4O3 — CID 111556363

IUPACN-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(OC)c(NC(C)=O)c1)NCC.I
InChIInChI=1S/C23H30N4O3.HI/c1-5-13-30-21-10-8-7-9-19(21)16-26-23(24-6-2)25-15-18-11-12-22(29-4)20(14-18)27-17(3)28;/h5,7-12,14H,1,6,13,15-16H2,2-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNLBGBSVLVUKDCG-UHFFFAOYSA-N
MW538.43 g/mol
LogP4.09
Rot. Bonds10

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

N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111556363) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111556363
Molecular FormulaC23H31IN4O3
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC NameN-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(OC)c(NC(C)=O)c1)NCC.I
InChIInChI=1S/C23H30N4O3.HI/c1-5-13-30-21-10-8-7-9-19(21)16-26-23(24-6-2)25-15-18-11-12-22(29-4)20(14-18)27-17(3)28;/h5,7-12,14H,1,6,13,15-16H2,2-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNLBGBSVLVUKDCG-UHFFFAOYSA-N
XLogP4.09
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983186
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556795
4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556605
N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111899734
N-[5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111876095
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555593
N-[4-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111556391
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111215577

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111556363) is N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is C=CCOc1ccccc1CN/C(=N/Cc1ccc(OC)c(NC(C)=O)c1)NCC.I.
What is the InChIKey of N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is NLBGBSVLVUKDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-5-13-30-21-10-8-7-9-19(21)16-26-23(24-6-2)25-15-18-11-12-22(29-4)20(14-18)27-17(3)28;/h5,7-12,14H,1,6,13,15-16H2,2-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111556363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).