N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide

C23H22ClN3O4 — CID 17373926

IUPACN-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C23H22ClN3O4/c1-14-13-18(24)8-11-20(14)31-16(3)22(28)25-19-9-6-17(7-10-19)15(2)26-27-23(29)21-5-4-12-30-21/h4-13,16H,1-3H3,(H,25,28)(H,27,29)/b26-15+
InChIKeyVDJSMGBTPQTZGX-CVKSISIWSA-N
MW439.90 g/mol
LogP4.80
Rot. Bonds7

About N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide

N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide (PubChem CID 17373926) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide
PubChem CID17373926
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC NameN-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C23H22ClN3O4/c1-14-13-18(24)8-11-20(14)31-16(3)22(28)25-19-9-6-17(7-10-19)15(2)26-27-23(29)21-5-4-12-30-21/h4-13,16H,1-3H3,(H,25,28)(H,27,29)/b26-15+
InChIKeyVDJSMGBTPQTZGX-CVKSISIWSA-N
XLogP4.80
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 28873113
N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 4113507
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 6007896
N-[(E)-1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 27525119
N-[2-[[4-[2-(2,4-dichlorophenoxy)propanoylamino]benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062746
methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
CID 723990
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3534165
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
2-(4-chloro-2-methylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 3624899
N-[1-(4-methylphenyl)ethylideneamino]furan-2-carboxamide
CID 5087593

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide?
The IUPAC name of N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide (CID 17373926) is N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide is C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1.
What is the InChIKey of N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide?
The InChIKey is VDJSMGBTPQTZGX-CVKSISIWSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-14-13-18(24)8-11-20(14)31-16(3)22(28)25-19-9-6-17(7-10-19)15(2)26-27-23(29)21-5-4-12-30-21/h4-13,16H,1-3H3,(H,25,28)(H,27,29)/b26-15+.
What are the key properties of N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide?
N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide is sourced from PubChem (CID 17373926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).