(E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide

C28H33N3O3 — CID 59031532

IUPAC(E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESCOc1c(C)c(-c2ccc(Nc3cccnc3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)NC(C)C
InChIInChI=1S/C28H33N3O3/c1-17(2)30-28(32)18(3)15-24-19(4)27(34-7)25(20(5)26(24)33-6)21-10-12-22(13-11-21)31-23-9-8-14-29-16-23/h8-17,31H,1-7H3,(H,30,32)/b18-15+
InChIKeyWDTVJJMODXWZPL-OBGWFSINSA-N
MW459.59 g/mol
LogP6.05
Rot. Bonds8

About (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide

(E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 59031532) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
PubChem CID59031532
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESCOc1c(C)c(-c2ccc(Nc3cccnc3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)NC(C)C
InChIInChI=1S/C28H33N3O3/c1-17(2)30-28(32)18(3)15-24-19(4)27(34-7)25(20(5)26(24)33-6)21-10-12-22(13-11-21)31-23-9-8-14-29-16-23/h8-17,31H,1-7H3,(H,30,32)/b18-15+
InChIKeyWDTVJJMODXWZPL-OBGWFSINSA-N
XLogP6.05
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide (CID 59031532) is (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide is COc1c(C)c(-c2ccc(Nc3cccnc3)cc2)c(OC)c(C)c1/C=C(\C)C(=O)NC(C)C.
What is the InChIKey of (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The InChIKey is WDTVJJMODXWZPL-OBGWFSINSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-17(2)30-28(32)18(3)15-24-19(4)27(34-7)25(20(5)26(24)33-6)21-10-12-22(13-11-21)31-23-9-8-14-29-16-23/h8-17,31H,1-7H3,(H,30,32)/b18-15+.
What are the key properties of (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
(E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 459.59 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethoxy-3,6-dimethyl-4-[4-(pyridin-3-ylamino)phenyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).