N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C32H30IN3O6 — CID 126323799

IUPACN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C32H30IN3O6/c1-3-40-29-17-23(16-26(33)31(29)42-21-30(37)35-25-12-8-5-9-13-25)19-34-36-32(38)24-14-15-27(28(18-24)39-2)41-20-22-10-6-4-7-11-22/h4-19H,3,20-21H2,1-2H3,(H,35,37)(H,36,38)/b34-19+
InChIKeyRNKLJEJQSDVRRX-ALQBTCKLSA-N
MW679.51 g/mol
LogP6.06
Rot. Bonds13

About N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126323799) has the molecular formula C32H30IN3O6 and a molecular weight of 679.51 g/mol. Its IUPAC name is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126323799
Molecular FormulaC32H30IN3O6
Molecular Weight679.51 g/mol
Exact Mass679.12
IUPAC NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C32H30IN3O6/c1-3-40-29-17-23(16-26(33)31(29)42-21-30(37)35-25-12-8-5-9-13-25)19-34-36-32(38)24-14-15-27(28(18-24)39-2)41-20-22-10-6-4-7-11-22/h4-19H,3,20-21H2,1-2H3,(H,35,37)(H,36,38)/b34-19+
InChIKeyRNKLJEJQSDVRRX-ALQBTCKLSA-N
XLogP6.06
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.51
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-ethoxy-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126366956
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126265967
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126330932
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126323799) is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc(I)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is RNKLJEJQSDVRRX-ALQBTCKLSA-N. The full InChI is InChI=1S/C32H30IN3O6/c1-3-40-29-17-23(16-26(33)31(29)42-21-30(37)35-25-12-8-5-9-13-25)19-34-36-32(38)24-14-15-27(28(18-24)39-2)41-20-22-10-6-4-7-11-22/h4-19H,3,20-21H2,1-2H3,(H,35,37)(H,36,38)/b34-19+.
What are the key properties of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 679.51 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126323799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).