N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide

C24H28N4O5 — CID 73096534

IUPACN-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(CN(CCN2CCOCC2)C(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C24H28N4O5/c29-22(26-32)11-10-19-6-8-20(9-7-19)18-28(13-12-27-14-16-33-17-15-27)24(31)25-23(30)21-4-2-1-3-5-21/h1-11,32H,12-18H2,(H,26,29)(H,25,30,31)
InChIKeyMMDUJWUFAAOKBB-UHFFFAOYSA-N
MW452.51 g/mol
LogP1.89
Rot. Bonds8

About N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide

N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide (PubChem CID 73096534) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide
PubChem CID73096534
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(CN(CCN2CCOCC2)C(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C24H28N4O5/c29-22(26-32)11-10-19-6-8-20(9-7-19)18-28(13-12-27-14-16-33-17-15-27)24(31)25-23(30)21-4-2-1-3-5-21/h1-11,32H,12-18H2,(H,26,29)(H,25,30,31)
InChIKeyMMDUJWUFAAOKBB-UHFFFAOYSA-N
XLogP1.89
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide?
The IUPAC name of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide (CID 73096534) is N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide.
What is the SMILES notation for N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide?
The canonical SMILES for N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide is O=C(C=Cc1ccc(CN(CCN2CCOCC2)C(=O)NC(=O)c2ccccc2)cc1)NO.
What is the InChIKey of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide?
The InChIKey is MMDUJWUFAAOKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c29-22(26-32)11-10-19-6-8-20(9-7-19)18-28(13-12-27-14-16-33-17-15-27)24(31)25-23(30)21-4-2-1-3-5-21/h1-11,32H,12-18H2,(H,26,29)(H,25,30,31).
What are the key properties of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide?
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide has a molecular weight of 452.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide is sourced from PubChem (CID 73096534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).