N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C32H29BrClN3O6 — CID 126337604

IUPACN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C32H29BrClN3O6/c1-20-9-11-24(16-26(20)34)36-30(38)19-43-31-25(33)13-22(14-29(31)41-3)17-35-37-32(39)23-10-12-27(28(15-23)40-2)42-18-21-7-5-4-6-8-21/h4-17H,18-19H2,1-3H3,(H,36,38)(H,37,39)/b35-17+
InChIKeyDHNXVWQOFSZAOO-XJECJHNESA-N
MW666.96 g/mol
LogP6.79
Rot. Bonds12

About N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126337604) has the molecular formula C32H29BrClN3O6 and a molecular weight of 666.96 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126337604
Molecular FormulaC32H29BrClN3O6
Molecular Weight666.96 g/mol
Exact Mass665.09
IUPAC NameN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C32H29BrClN3O6/c1-20-9-11-24(16-26(20)34)36-30(38)19-43-31-25(33)13-22(14-29(31)41-3)17-35-37-32(39)23-10-12-27(28(15-23)40-2)42-18-21-7-5-4-6-8-21/h4-17H,18-19H2,1-3H3,(H,36,38)(H,37,39)/b35-17+
InChIKeyDHNXVWQOFSZAOO-XJECJHNESA-N
XLogP6.79
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.96
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126275105
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258195
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126260711
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126258167
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262980
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328674

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126337604) is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is DHNXVWQOFSZAOO-XJECJHNESA-N. The full InChI is InChI=1S/C32H29BrClN3O6/c1-20-9-11-24(16-26(20)34)36-30(38)19-43-31-25(33)13-22(14-29(31)41-3)17-35-37-32(39)23-10-12-27(28(15-23)40-2)42-18-21-7-5-4-6-8-21/h4-17H,18-19H2,1-3H3,(H,36,38)(H,37,39)/b35-17+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 666.96 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126337604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).