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

C27H27N3O4 — CID 173151297

IUPACN-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(C(CCCc2ccccc2)NC(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C27H27N3O4/c31-25(30-34)19-16-21-14-17-22(18-15-21)24(13-7-10-20-8-3-1-4-9-20)28-27(33)29-26(32)23-11-5-2-6-12-23/h1-6,8-9,11-12,14-19,24,34H,7,10,13H2,(H,30,31)(H2,28,29,32,33)
InChIKeyPPZNLNZBFNQOFD-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.41
Rot. Bonds9

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

N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide (PubChem CID 173151297) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide
PubChem CID173151297
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(C(CCCc2ccccc2)NC(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C27H27N3O4/c31-25(30-34)19-16-21-14-17-22(18-15-21)24(13-7-10-20-8-3-1-4-9-20)28-27(33)29-26(32)23-11-5-2-6-12-23/h1-6,8-9,11-12,14-19,24,34H,7,10,13H2,(H,30,31)(H2,28,29,32,33)
InChIKeyPPZNLNZBFNQOFD-UHFFFAOYSA-N
XLogP4.41
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.41
H-Bond Donors ≤ 54
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-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide
CID 173151272
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
CID 72980788
methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate
CID 69246088
N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
CID 91285475
(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
CID 57228537
4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide
CID 118362813
(E)-N-hydroxy-3-[5-(5-phenyl-2-propylpentyl)furan-2-yl]prop-2-enamide
CID 145129235
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
CID 59687133
(E)-N-hydroxy-3-[4-[1-methoxy-2-(4-phenylmethoxyphenyl)ethyl]phenyl]prop-2-enamide
CID 10408871
(E)-N-hydroxy-3-[2-oxo-1-[3-(4-propan-2-ylphenyl)propyl]-3-pyridinyl]prop-2-enamide
CID 89001868

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide?
The IUPAC name of N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide (CID 173151297) is N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide.
What is the SMILES notation for N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide?
The canonical SMILES for N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide is O=C(C=Cc1ccc(C(CCCc2ccccc2)NC(=O)NC(=O)c2ccccc2)cc1)NO.
What is the InChIKey of N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide?
The InChIKey is PPZNLNZBFNQOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-25(30-34)19-16-21-14-17-22(18-15-21)24(13-7-10-20-8-3-1-4-9-20)28-27(33)29-26(32)23-11-5-2-6-12-23/h1-6,8-9,11-12,14-19,24,34H,7,10,13H2,(H,30,31)(H2,28,29,32,33).
What are the key properties of N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide?
N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide is sourced from PubChem (CID 173151297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).