5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide

C23H28ClN3O4 — CID 165387765

IUPAC5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(CNc3cc(C(C)(C)C)c(Cl)cc3OC)o2)C1
InChIInChI=1S/C23H28ClN3O4/c1-6-21(28)27-12-14(13-27)26-22(29)19-8-7-15(31-19)11-25-18-9-16(23(2,3)4)17(24)10-20(18)30-5/h6-10,14,25H,1,11-13H2,2-5H3,(H,26,29)
InChIKeyZOEYKFQINXTXCJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.98
Rot. Bonds7

About 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide

5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide (PubChem CID 165387765) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
PubChem CID165387765
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(CNc3cc(C(C)(C)C)c(Cl)cc3OC)o2)C1
InChIInChI=1S/C23H28ClN3O4/c1-6-21(28)27-12-14(13-27)26-22(29)19-8-7-15(31-19)11-25-18-9-16(23(2,3)4)17(24)10-20(18)30-5/h6-10,14,25H,1,11-13H2,2-5H3,(H,26,29)
InChIKeyZOEYKFQINXTXCJ-UHFFFAOYSA-N
XLogP3.98
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
CID 163767009
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide
CID 156745644
2-[1-(5-tert-butyl-6-chloro-2H-indazol-3-yl)propan-2-yl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 163418504
2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-(3,4-dihydroxycyclopentyl)-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 146504334
5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2,4-dimethoxyaniline
CID 62344876
2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 156745677
2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 163998303
2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43712372
N-cyclopentyl-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415446
methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate
CID 104848329
5-(methoxymethyl)-N-pyrrolidin-3-ylfuran-2-carboxamide;hydrochloride
CID 119450206

Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
The IUPAC name of 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide (CID 165387765) is 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide is C=CC(=O)N1CC(NC(=O)c2ccc(CNc3cc(C(C)(C)C)c(Cl)cc3OC)o2)C1.
What is the InChIKey of 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
The InChIKey is ZOEYKFQINXTXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-6-21(28)27-12-14(13-27)26-22(29)19-8-7-15(31-19)11-25-18-9-16(23(2,3)4)17(24)10-20(18)30-5/h6-10,14,25H,1,11-13H2,2-5H3,(H,26,29).
What are the key properties of 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide is sourced from PubChem (CID 165387765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).