N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C26H27ClN2O4 — CID 126318762

IUPACN-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)c(Cl)c2)cc1OC
InChIInChI=1S/C26H27ClN2O4/c1-4-13-32-24-12-10-21(15-25(24)31-3)26(30)29-28-16-20-9-11-23(22(27)14-20)33-17-19-7-5-18(2)6-8-19/h5-12,14-16H,4,13,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyMSDJYIPTLPHSCK-LQKURTRISA-N
MW466.97 g/mol
LogP5.79
Rot. Bonds10

About N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126318762) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126318762
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC NameN-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)c(Cl)c2)cc1OC
InChIInChI=1S/C26H27ClN2O4/c1-4-13-32-24-12-10-21(15-25(24)31-3)26(30)29-28-16-20-9-11-23(22(27)14-20)33-17-19-7-5-18(2)6-8-19/h5-12,14-16H,4,13,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyMSDJYIPTLPHSCK-LQKURTRISA-N
XLogP5.79
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326519
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126323378
4-[[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126323080
2-[2-chloro-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316909
N-[(E)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126332611
N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322792
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126322624
N-[(E)-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315479
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
4-[[2-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126331066

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126318762) is N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)c(Cl)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is MSDJYIPTLPHSCK-LQKURTRISA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-4-13-32-24-12-10-21(15-25(24)31-3)26(30)29-28-16-20-9-11-23(22(27)14-20)33-17-19-7-5-18(2)6-8-19/h5-12,14-16H,4,13,17H2,1-3H3,(H,29,30)/b28-16+.
What are the key properties of N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 466.97 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126318762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).