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

C27H27N3O4 — CID 72980788

IUPACN-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(CN(CCCc2ccccc2)C(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C27H27N3O4/c31-25(29-34)18-17-22-13-15-23(16-14-22)20-30(19-7-10-21-8-3-1-4-9-21)27(33)28-26(32)24-11-5-2-6-12-24/h1-6,8-9,11-18,34H,7,10,19-20H2,(H,29,31)(H,28,32,33)
InChIKeyPNKMVCHCSGGULD-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.19
Rot. Bonds9

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

N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide (PubChem CID 72980788) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
PubChem CID72980788
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(CN(CCCc2ccccc2)C(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C27H27N3O4/c31-25(29-34)18-17-22-13-15-23(16-14-22)20-30(19-7-10-21-8-3-1-4-9-21)27(33)28-26(32)24-11-5-2-6-12-24/h1-6,8-9,11-18,34H,7,10,19-20H2,(H,29,31)(H,28,32,33)
InChIKeyPNKMVCHCSGGULD-UHFFFAOYSA-N
XLogP4.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-morpholin-4-ylethyl)carbamoyl]benzamide
CID 73096534
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
CID 59687133
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide
CID 173151297
2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide
CID 59687049
(E)-3-[3-amino-4-[methyl(3-phenylpropyl)amino]phenyl]-N-hydroxyprop-2-enamide
CID 59528988
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
CID 143040009
methyl 6-[benzoylcarbamoyl(3-phenylpropyl)amino]hexanoate
CID 59687104
ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
CID 143040008
N-hydroxy-4-[[(2-phenylacetyl)-(2-phenylethyl)amino]methyl]benzamide
CID 147494656
N,N-dimethyl-4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]benzamide
CID 110300693
(E)-N-hydroxy-3-[3-(methylideneamino)-4-[methyl(3-phenylpropyl)amino]phenyl]prop-2-enamide
CID 143019450

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide?
The IUPAC name of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide (CID 72980788) is N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide.
What is the SMILES notation for N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide?
The canonical SMILES for N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide is O=C(C=Cc1ccc(CN(CCCc2ccccc2)C(=O)NC(=O)c2ccccc2)cc1)NO.
What is the InChIKey of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide?
The InChIKey is PNKMVCHCSGGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-25(29-34)18-17-22-13-15-23(16-14-22)20-30(19-7-10-21-8-3-1-4-9-21)27(33)28-26(32)24-11-5-2-6-12-24/h1-6,8-9,11-18,34H,7,10,19-20H2,(H,29,31)(H,28,32,33).
What are the key properties of N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide?
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide is sourced from PubChem (CID 72980788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).