(2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide

C30H33N3O2 — CID 70819941

IUPAC(2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide
SMILESCCC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N(CC)Cc1cccc2ccccc12
InChIInChI=1S/C30H33N3O2/c1-5-10-25(17-23-15-16-28(29(18-23)35-4)33-19-22(3)31-21-33)30(34)32(6-2)20-26-13-9-12-24-11-7-8-14-27(24)26/h7-9,11-19,21H,5-6,10,20H2,1-4H3/b25-17+
InChIKeySMOWLFDLEOKTOC-KOEQRZSOSA-N
MW467.61 g/mol
LogP6.57
Rot. Bonds9

About (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide

(2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide (PubChem CID 70819941) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide.

Molecular Properties

Compound Name(2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide
PubChem CID70819941
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name(2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide
SMILESCCC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N(CC)Cc1cccc2ccccc12
InChIInChI=1S/C30H33N3O2/c1-5-10-25(17-23-15-16-28(29(18-23)35-4)33-19-22(3)31-21-33)30(34)32(6-2)20-26-13-9-12-24-11-7-8-14-27(24)26/h7-9,11-19,21H,5-6,10,20H2,1-4H3/b25-17+
InChIKeySMOWLFDLEOKTOC-KOEQRZSOSA-N
XLogP6.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(naphthalen-1-ylmethyl)ethenesulfonamide
CID 25184551
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 162322182
(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide
CID 71216457
ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 66960251
(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 143143651
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961093
(2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one
CID 59686502
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 67067364
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
CID 136601982

Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide?
The IUPAC name of (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide (CID 70819941) is (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide.
What is the SMILES notation for (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide?
The canonical SMILES for (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide is CCC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N(CC)Cc1cccc2ccccc12.
What is the InChIKey of (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide?
The InChIKey is SMOWLFDLEOKTOC-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-5-10-25(17-23-15-16-28(29(18-23)35-4)33-19-22(3)31-21-33)30(34)32(6-2)20-26-13-9-12-24-11-7-8-14-27(24)26/h7-9,11-19,21H,5-6,10,20H2,1-4H3/b25-17+.
What are the key properties of (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide?
(2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide has a molecular weight of 467.61 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(naphthalen-1-ylmethyl)pentanamide is sourced from PubChem (CID 70819941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).