N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine

C20H21IN2O3 — CID 29148451

IUPACN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESC#CCOc1c(I)cc(/C=N\NCc2ccccc2OC)cc1OCC
InChIInChI=1S/C20H21IN2O3/c1-4-10-26-20-17(21)11-15(12-19(20)25-5-2)13-22-23-14-16-8-6-7-9-18(16)24-3/h1,6-9,11-13,23H,5,10,14H2,2-3H3/b22-13-
InChIKeyDOTQPVAWILYBKU-XKZIYDEJSA-N
MW464.30 g/mol
LogP3.83
Rot. Bonds9

About N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 29148451) has the molecular formula C20H21IN2O3 and a molecular weight of 464.30 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID29148451
Molecular FormulaC20H21IN2O3
Molecular Weight464.30 g/mol
Exact Mass464.06
IUPAC NameN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESC#CCOc1c(I)cc(/C=N\NCc2ccccc2OC)cc1OCC
InChIInChI=1S/C20H21IN2O3/c1-4-10-26-20-17(21)11-15(12-19(20)25-5-2)13-22-23-14-16-8-6-7-9-18(16)24-3/h1,6-9,11-13,23H,5,10,14H2,2-3H3/b22-13-
InChIKeyDOTQPVAWILYBKU-XKZIYDEJSA-N
XLogP3.83
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245629
2-[2-ethoxy-6-iodo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetic acid
CID 29148441
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 133169194
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147564
1-(2-methoxyphenyl)-N-[(Z)-(3-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 29147895
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245617
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245650
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126377549
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148372

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 29148451) is N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine is C#CCOc1c(I)cc(/C=N\NCc2ccccc2OC)cc1OCC.
What is the InChIKey of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is DOTQPVAWILYBKU-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H21IN2O3/c1-4-10-26-20-17(21)11-15(12-19(20)25-5-2)13-22-23-14-16-8-6-7-9-18(16)24-3/h1,6-9,11-13,23H,5,10,14H2,2-3H3/b22-13-.
What are the key properties of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 464.30 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 29148451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).