(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide

C27H38N2O3 — CID 59031269

IUPAC(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide
SMILESCC/C(=C\c1c(C)c(OC)c(-c2ccc(NC(C)C)cc2)c(C)c1OC)C(=O)NC(C)C
InChIInChI=1S/C27H38N2O3/c1-10-20(27(30)29-17(4)5)15-23-18(6)26(32-9)24(19(7)25(23)31-8)21-11-13-22(14-12-21)28-16(2)3/h11-17,28H,10H2,1-9H3,(H,29,30)/b20-15+
InChIKeyVHTKZWPOPGFDKG-HMMYKYKNSA-N
MW438.61 g/mol
LogP6.13
Rot. Bonds9

About (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide

(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide (PubChem CID 59031269) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide
PubChem CID59031269
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide
SMILESCC/C(=C\c1c(C)c(OC)c(-c2ccc(NC(C)C)cc2)c(C)c1OC)C(=O)NC(C)C
InChIInChI=1S/C27H38N2O3/c1-10-20(27(30)29-17(4)5)15-23-18(6)26(32-9)24(19(7)25(23)31-8)21-11-13-22(14-12-21)28-16(2)3/h11-17,28H,10H2,1-9H3,(H,29,30)/b20-15+
InChIKeyVHTKZWPOPGFDKG-HMMYKYKNSA-N
XLogP6.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide?
The IUPAC name of (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide (CID 59031269) is (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide?
The canonical SMILES for (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide is CC/C(=C\c1c(C)c(OC)c(-c2ccc(NC(C)C)cc2)c(C)c1OC)C(=O)NC(C)C.
What is the InChIKey of (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide?
The InChIKey is VHTKZWPOPGFDKG-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-10-20(27(30)29-17(4)5)15-23-18(6)26(32-9)24(19(7)25(23)31-8)21-11-13-22(14-12-21)28-16(2)3/h11-17,28H,10H2,1-9H3,(H,29,30)/b20-15+.
What are the key properties of (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide?
(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide has a molecular weight of 438.61 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide is sourced from PubChem (CID 59031269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).