N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C31H28ClN3O5 — CID 126269635

IUPACN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H28ClN3O5/c1-2-38-29-18-24(14-16-28(29)39-20-22-9-5-3-6-10-22)31(37)35-33-19-23-13-15-27(26(32)17-23)40-21-30(36)34-25-11-7-4-8-12-25/h3-19H,2,20-21H2,1H3,(H,34,36)(H,35,37)/b33-19+
InChIKeyMURWACXCTOHIPB-HNSNBQBZSA-N
MW558.03 g/mol
LogP6.10
Rot. Bonds12

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

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126269635) has the molecular formula C31H28ClN3O5 and a molecular weight of 558.03 g/mol. Its IUPAC name is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
PubChem CID126269635
Molecular FormulaC31H28ClN3O5
Molecular Weight558.03 g/mol
Exact Mass557.17
IUPAC NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H28ClN3O5/c1-2-38-29-18-24(14-16-28(29)39-20-22-9-5-3-6-10-22)31(37)35-33-19-23-13-15-27(26(32)17-23)40-21-30(36)34-25-11-7-4-8-12-25/h3-19H,2,20-21H2,1H3,(H,34,36)(H,35,37)/b33-19+
InChIKeyMURWACXCTOHIPB-HNSNBQBZSA-N
XLogP6.10
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328674
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126265967
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126315956
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126331769
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 137068230
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126273066
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126275105

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126269635) is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The InChIKey is MURWACXCTOHIPB-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H28ClN3O5/c1-2-38-29-18-24(14-16-28(29)39-20-22-9-5-3-6-10-22)31(37)35-33-19-23-13-15-27(26(32)17-23)40-21-30(36)34-25-11-7-4-8-12-25/h3-19H,2,20-21H2,1H3,(H,34,36)(H,35,37)/b33-19+.
What are the key properties of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 558.03 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126269635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).