N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

C23H26IN3O5 — CID 4679761

IUPACN-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESC=CCOc1c(I)cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C23H26IN3O5/c1-5-10-32-22-19(24)11-17(12-20(22)31-4)14-25-27-23(29)15(2)26-21(28)13-16-6-8-18(30-3)9-7-16/h5-9,11-12,14-15H,1,10,13H2,2-4H3,(H,26,28)(H,27,29)
InChIKeyKIEKZLXPZVCEIU-UHFFFAOYSA-N
MW551.38 g/mol
LogP3.07
Rot. Bonds11

About N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (PubChem CID 4679761) has the molecular formula C23H26IN3O5 and a molecular weight of 551.38 g/mol. Its IUPAC name is N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
PubChem CID4679761
Molecular FormulaC23H26IN3O5
Molecular Weight551.38 g/mol
Exact Mass551.09
IUPAC NameN-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESC=CCOc1c(I)cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C23H26IN3O5/c1-5-10-32-22-19(24)11-17(12-20(22)31-4)14-25-27-23(29)15(2)26-21(28)13-16-6-8-18(30-3)9-7-16/h5-9,11-12,14-15H,1,10,13H2,2-4H3,(H,26,28)(H,27,29)
InChIKeyKIEKZLXPZVCEIU-UHFFFAOYSA-N
XLogP3.07
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4555556
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4575722
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5233220
N-[(4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3693405
N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5114407
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 3953884
4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4034842
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
N-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3467471
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-prop-2-ynoxyphenyl)methylideneamino]propanamide
CID 5014955
(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 5431240

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The IUPAC name of N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (CID 4679761) is N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The canonical SMILES for N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is C=CCOc1c(I)cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc1OC.
What is the InChIKey of N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The InChIKey is KIEKZLXPZVCEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O5/c1-5-10-32-22-19(24)11-17(12-20(22)31-4)14-25-27-23(29)15(2)26-21(28)13-16-6-8-18(30-3)9-7-16/h5-9,11-12,14-15H,1,10,13H2,2-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide has a molecular weight of 551.38 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 4679761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).