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

C21H26N4O3 — CID 6487987

IUPACN-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCn1cccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C21H26N4O3/c1-24-10-5-8-18(24)16-19(23-20(26)17-6-3-2-4-7-17)21(27)22-9-11-25-12-14-28-15-13-25/h2-8,10,16H,9,11-15H2,1H3,(H,22,27)(H,23,26)/b19-16+
InChIKeyITPGUZBOLXMESS-KNTRCKAVSA-N
MW382.46 g/mol
LogP1.24
Rot. Bonds7

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

N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6487987) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6487987
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCn1cccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C21H26N4O3/c1-24-10-5-8-18(24)16-19(23-20(26)17-6-3-2-4-7-17)21(27)22-9-11-25-12-14-28-15-13-25/h2-8,10,16H,9,11-15H2,1H3,(H,22,27)(H,23,26)/b19-16+
InChIKeyITPGUZBOLXMESS-KNTRCKAVSA-N
XLogP1.24
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.24
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 6487987) is N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide is Cn1cccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCN1CCOCC1.
What is the InChIKey of N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ITPGUZBOLXMESS-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-24-10-5-8-18(24)16-19(23-20(26)17-6-3-2-4-7-17)21(27)22-9-11-25-12-14-28-15-13-25/h2-8,10,16H,9,11-15H2,1H3,(H,22,27)(H,23,26)/b19-16+.
What are the key properties of N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6487987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).