N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide

C25H24N4O4 — CID 144831872

IUPACN,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc(OC2=Cc3oc(C)c(C(=O)NC)c3CC2)ccn1
InChIInChI=1S/C25H24N4O4/c1-4-23(30)29-20-8-6-5-7-19(20)28-22-14-17(11-12-27-22)33-16-9-10-18-21(13-16)32-15(2)24(18)25(31)26-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyGJYRJNLFDAXRBH-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.58
Rot. Bonds7

About N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide

N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide (PubChem CID 144831872) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide
PubChem CID144831872
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1cc(OC2=Cc3oc(C)c(C(=O)NC)c3CC2)ccn1
InChIInChI=1S/C25H24N4O4/c1-4-23(30)29-20-8-6-5-7-19(20)28-22-14-17(11-12-27-22)33-16-9-10-18-21(13-16)32-15(2)24(18)25(31)26-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyGJYRJNLFDAXRBH-UHFFFAOYSA-N
XLogP4.58
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 123705185
N-methyl-6-[[2-[[4-(prop-2-enoylamino)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351737
N-methyl-4-[2-[[3-(prop-2-enoylamino)benzoyl]amino]phenoxy]pyridine-2-carboxamide
CID 166412297
N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide
CID 144831809
ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
CID 142815541
N-[2-[(6-aminopyrimidin-4-yl)amino]-3-methylphenyl]prop-2-enamide
CID 118029225
4-(4-aminocyclohexa-1,3-dien-1-yl)oxy-N-methylpyridine-2-carboxamide
CID 163446096
N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide
CID 146412368
N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141418191
3-[(2-methyl-4-pyridinyl)amino]-N-(4-phenoxy-2-pyridinyl)benzamide
CID 170002489
N-[2-[[4-(3-hydroxy-5-methoxy-N-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118034141
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide (CID 144831872) is N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide is C=CC(=O)Nc1ccccc1Nc1cc(OC2=Cc3oc(C)c(C(=O)NC)c3CC2)ccn1.
What is the InChIKey of N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is GJYRJNLFDAXRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-4-23(30)29-20-8-6-5-7-19(20)28-22-14-17(11-12-27-22)33-16-9-10-18-21(13-16)32-15(2)24(18)25(31)26-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide?
N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144831872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).