N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide

C21H18FN3O3 — CID 5431788

IUPACN-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccoc1C)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H18FN3O3/c1-13(24-25-21(27)17-11-12-28-14(17)2)15-7-9-16(10-8-15)23-20(26)18-5-3-4-6-19(18)22/h3-12H,1-2H3,(H,23,26)(H,25,27)/b24-13+
InChIKeySMEBYVYAEKKLKJ-ZMOGYAJESA-N
MW379.39 g/mol
LogP4.13
Rot. Bonds5

About N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide

N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 5431788) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
PubChem CID5431788
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC NameN-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccoc1C)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H18FN3O3/c1-13(24-25-21(27)17-11-12-28-14(17)2)15-7-9-16(10-8-15)23-20(26)18-5-3-4-6-19(18)22/h3-12H,1-2H3,(H,23,26)(H,25,27)/b24-13+
InChIKeySMEBYVYAEKKLKJ-ZMOGYAJESA-N
XLogP4.13
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 3473890
2,5-dichloro-N-[(Z)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6085732
N-[4-[(E)-C-methyl-N-[(2-methylfuran-3-carbonyl)amino]carbonimidoyl]phenyl]pyridine-4-carboxamide
CID 5454909
N-[4-[N-[(2-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4165688
N-[(Z)-1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-fluorobenzamide
CID 6108928
N-[(Z)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 6064694
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-2-fluorobenzamide
CID 1358379
2-methyl-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]furan-3-carboxamide
CID 9359525
2-fluoro-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4200169
N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-2-fluorobenzamide
CID 6146725
2-methyl-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]furan-3-carboxamide
CID 9359637
2-methyl-N-[4-[(Z)-C-methyl-N-[[5-(naphthalen-2-yloxymethyl)furan-2-carbonyl]amino]carbonimidoyl]phenyl]furan-3-carboxamide
CID 28824211

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide (CID 5431788) is N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide is C/C(=N\NC(=O)c1ccoc1C)c1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?
The InChIKey is SMEBYVYAEKKLKJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-13(24-25-21(27)17-11-12-28-14(17)2)15-7-9-16(10-8-15)23-20(26)18-5-3-4-6-19(18)22/h3-12H,1-2H3,(H,23,26)(H,25,27)/b24-13+.
What are the key properties of N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?
N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 5431788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).