2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide

C30H36N4O4 — CID 146575494

IUPAC2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cc(NC(C(=O)NCC)C(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/C30H36N4O4/c1-8-26(35)32-22-13-14-25(38-28-19(5)11-10-12-20(28)6)23(16-22)21-15-24(30(37)34(7)17-21)33-27(18(3)4)29(36)31-9-2/h8,10-18,27,33H,1,9H2,2-7H3,(H,31,36)(H,32,35)
InChIKeyDVZQPQFDSBYUIL-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.16
Rot. Bonds10

About 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide

2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 146575494) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID146575494
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cc(NC(C(=O)NCC)C(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/C30H36N4O4/c1-8-26(35)32-22-13-14-25(38-28-19(5)11-10-12-20(28)6)23(16-22)21-15-24(30(37)34(7)17-21)33-27(18(3)4)29(36)31-9-2/h8,10-18,27,33H,1,9H2,2-7H3,(H,31,36)(H,32,35)
InChIKeyDVZQPQFDSBYUIL-UHFFFAOYSA-N
XLogP5.16
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.16
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-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
CID 146575502
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
CID 159210071
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 163934488
5-[5-(ethenylsulfonylamino)-2-(2,4,6-trimethylphenoxy)phenyl]-N-ethyl-1-methyl-2-oxopyridine-3-carboxamide
CID 163873125
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2,6-dimethylphenyl)methyl]phenyl]prop-2-enamide
CID 149379201
N-[4-(2,6-dimethylphenoxy)-3-(7-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide;N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-7-(2-methylprop-2-enyl)-1-oxoisoquinolin-4-yl]phenyl]prop-2-enamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]ethenesulfonamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide;N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide
CID 163892059
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4,6-trimethylphenoxy)phenyl]ethenesulfonamide
CID 163782057

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide (CID 146575494) is 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide is C=CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cc(NC(C(=O)NCC)C(C)C)c(=O)n(C)c2)c1.
What is the InChIKey of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is DVZQPQFDSBYUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-8-26(35)32-22-13-14-25(38-28-19(5)11-10-12-20(28)6)23(16-22)21-15-24(30(37)34(7)17-21)33-27(18(3)4)29(36)31-9-2/h8,10-18,27,33H,1,9H2,2-7H3,(H,31,36)(H,32,35).
What are the key properties of 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide?
2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 516.64 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 146575494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).