N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide

C26H25N3O5 — CID 59687133

IUPACN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
SMILESCOc1cccc(CN(Cc2ccc(/C=C/C(=O)NO)cc2)C(=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H25N3O5/c1-34-23-9-5-6-21(16-23)18-29(26(32)27-25(31)22-7-3-2-4-8-22)17-20-12-10-19(11-13-20)14-15-24(30)28-33/h2-16,33H,17-18H2,1H3,(H,28,30)(H,27,31,32)/b15-14+
InChIKeyKUARXJPEAUZIPS-CCEZHUSRSA-N
MW459.50 g/mol
LogP3.77
Rot. Bonds8

About N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide

N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide (PubChem CID 59687133) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
PubChem CID59687133
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
SMILESCOc1cccc(CN(Cc2ccc(/C=C/C(=O)NO)cc2)C(=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H25N3O5/c1-34-23-9-5-6-21(16-23)18-29(26(32)27-25(31)22-7-3-2-4-8-22)17-20-12-10-19(11-13-20)14-15-24(30)28-33/h2-16,33H,17-18H2,1H3,(H,28,30)(H,27,31,32)/b15-14+
InChIKeyKUARXJPEAUZIPS-CCEZHUSRSA-N
XLogP3.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
CID 72980788
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide
CID 73096534
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
(Z)-N-benzyl-3-(3-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 126836586
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(3-methoxyphenyl)benzamide
CID 174203715
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid
CID 174790986
N-hydroxy-3-[2-(3-methoxyphenoxy)phenyl]prop-2-enamide
CID 78137677
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
N-[(3-methoxyphenyl)methyl]benzamide;(E)-3-pyridin-4-ylprop-2-enamide
CID 175587587
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide?
The IUPAC name of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide (CID 59687133) is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide.
What is the SMILES notation for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide?
The canonical SMILES for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide is COc1cccc(CN(Cc2ccc(/C=C/C(=O)NO)cc2)C(=O)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide?
The InChIKey is KUARXJPEAUZIPS-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-34-23-9-5-6-21(16-23)18-29(26(32)27-25(31)22-7-3-2-4-8-22)17-20-12-10-19(11-13-20)14-15-24(30)28-33/h2-16,33H,17-18H2,1H3,(H,28,30)(H,27,31,32)/b15-14+.
What are the key properties of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide?
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide has a molecular weight of 459.50 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide is sourced from PubChem (CID 59687133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).