N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

C27H28ClN3O4 — CID 3869883

IUPACN-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCN1CCOCC1)C(=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C27H28ClN3O4/c28-22-9-7-20(8-10-22)25-12-11-23(35-25)19-24(30-26(32)21-5-2-1-3-6-21)27(33)29-13-4-14-31-15-17-34-18-16-31/h1-3,5-12,19H,4,13-18H2,(H,29,33)(H,30,32)
InChIKeyPKZKLMXKJKCFKW-UHFFFAOYSA-N
MW493.99 g/mol
LogP4.21
Rot. Bonds9

About N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3869883) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3869883
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC NameN-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCCN1CCOCC1)C(=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C27H28ClN3O4/c28-22-9-7-20(8-10-22)25-12-11-23(35-25)19-24(30-26(32)21-5-2-1-3-6-21)27(33)29-13-4-14-31-15-17-34-18-16-31/h1-3,5-12,19H,4,13-18H2,(H,29,33)(H,30,32)
InChIKeyPKZKLMXKJKCFKW-UHFFFAOYSA-N
XLogP4.21
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3135021
N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873960
N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131892
N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6487987
N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 34318326
4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide
CID 6525173
N-[(Z)-1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 24789550
[5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 19057147
N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1106740
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 124657322
4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2721454
5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 18162315

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 3869883) is N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCCN1CCOCC1)C(=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PKZKLMXKJKCFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c28-22-9-7-20(8-10-22)25-12-11-23(35-25)19-24(30-26(32)21-5-2-1-3-6-21)27(33)29-13-4-14-31-15-17-34-18-16-31/h1-3,5-12,19H,4,13-18H2,(H,29,33)(H,30,32).
What are the key properties of N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 493.99 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3869883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).