4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C27H29N3O3 — CID 2721454

IUPAC4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C27H29N3O3/c1-20-9-11-22(12-10-20)26(31)29-25(27(32)28-13-14-30-15-17-33-18-16-30)19-23-7-4-6-21-5-2-3-8-24(21)23/h2-12,19H,13-18H2,1H3,(H,28,32)(H,29,31)/b25-19+
InChIKeyVTNCAOVPQITLFG-NCELDCMTSA-N
MW443.55 g/mol
LogP3.37
Rot. Bonds7

About 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2721454) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2721454
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C27H29N3O3/c1-20-9-11-22(12-10-20)26(31)29-25(27(32)28-13-14-30-15-17-33-18-16-30)19-23-7-4-6-21-5-2-3-8-24(21)23/h2-12,19H,13-18H2,1H3,(H,28,32)(H,29,31)/b25-19+
InChIKeyVTNCAOVPQITLFG-NCELDCMTSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.37
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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Related Compounds

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4-methyl-N-(2-morpholin-4-ylethyl)benzamide
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N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
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(Z)-N-(2-morpholin-4-ylethyl)-2,3-diphenylprop-2-enamide
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N-[(Z)-1-(1-ethylindol-3-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2029098
4-isoquinolin-1-yl-N-(2-morpholin-4-ylethyl)benzamide
CID 57383478
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 2721454) is 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VTNCAOVPQITLFG-NCELDCMTSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-9-11-22(12-10-20)26(31)29-25(27(32)28-13-14-30-15-17-33-18-16-30)19-23-7-4-6-21-5-2-3-8-24(21)23/h2-12,19H,13-18H2,1H3,(H,28,32)(H,29,31)/b25-19+.
What are the key properties of 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2721454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).