(E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide

C28H29N3O3 — CID 71452989

IUPAC(E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCOCCN(Cc1cccc2ccccc12)C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C28H29N3O3/c1-21-18-31(20-29-21)26-13-11-22(17-27(26)34-3)12-14-28(32)30(15-16-33-2)19-24-9-6-8-23-7-4-5-10-25(23)24/h4-14,17-18,20H,15-16,19H2,1-3H3/b14-12+
InChIKeyPLPALRJYVDEPAY-WYMLVPIESA-N
MW455.56 g/mol
LogP5.03
Rot. Bonds9

About (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide

(E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide (PubChem CID 71452989) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
PubChem CID71452989
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCOCCN(Cc1cccc2ccccc12)C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C28H29N3O3/c1-21-18-31(20-29-21)26-13-11-22(17-27(26)34-3)12-14-28(32)30(15-16-33-2)19-24-9-6-8-23-7-4-5-10-25(23)24/h4-14,17-18,20H,15-16,19H2,1-3H3/b14-12+
InChIKeyPLPALRJYVDEPAY-WYMLVPIESA-N
XLogP5.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
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)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide (CID 71452989) is (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide is COCCN(Cc1cccc2ccccc12)C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1.
What is the InChIKey of (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The InChIKey is PLPALRJYVDEPAY-WYMLVPIESA-N. The full InChI is InChI=1S/C28H29N3O3/c1-21-18-31(20-29-21)26-13-11-22(17-27(26)34-3)12-14-28(32)30(15-16-33-2)19-24-9-6-8-23-7-4-5-10-25(23)24/h4-14,17-18,20H,15-16,19H2,1-3H3/b14-12+.
What are the key properties of (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
(E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide has a molecular weight of 455.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methoxyethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71452989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).