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

C21H23N3O5 — CID 173151272

IUPACN-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(C(CCCO)NC(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C21H23N3O5/c25-14-4-7-18(16-11-8-15(9-12-16)10-13-19(26)24-29)22-21(28)23-20(27)17-5-2-1-3-6-17/h1-3,5-6,8-13,18,25,29H,4,7,14H2,(H,24,26)(H2,22,23,27,28)
InChIKeyBICZHVRLFDJVBS-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.16
Rot. Bonds8

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

N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide (PubChem CID 173151272) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide
PubChem CID173151272
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide
SMILESO=C(C=Cc1ccc(C(CCCO)NC(=O)NC(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C21H23N3O5/c25-14-4-7-18(16-11-8-15(9-12-16)10-13-19(26)24-29)22-21(28)23-20(27)17-5-2-1-3-6-17/h1-3,5-6,8-13,18,25,29H,4,7,14H2,(H,24,26)(H2,22,23,27,28)
InChIKeyBICZHVRLFDJVBS-UHFFFAOYSA-N
XLogP2.16
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.16
H-Bond Donors ≤ 55
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-[[1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-phenylbutyl]carbamoyl]benzamide
CID 173151297
methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate
CID 69246088
1-(4-hydroxy-1-phenylbutyl)-3-prop-2-enylurea
CID 111453791
N-[3-(benzylamino)-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-oxopropyl]benzamide
CID 91285475
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
CID 72980788
1-(4-hydroxy-1-phenylbutyl)-3-(2-methylcyclopropyl)urea
CID 111456098
N-(benzhydrylcarbamoyl)benzamide
CID 2850647
[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23976709
1-(4-hydroxy-1-phenylbutyl)-3-(3-methylphenyl)urea
CID 111450235
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836887
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
2-[(E)-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862031

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide?
The IUPAC name of N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide (CID 173151272) is N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide.
What is the SMILES notation for N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide?
The canonical SMILES for N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide is O=C(C=Cc1ccc(C(CCCO)NC(=O)NC(=O)c2ccccc2)cc1)NO.
What is the InChIKey of N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide?
The InChIKey is BICZHVRLFDJVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-14-4-7-18(16-11-8-15(9-12-16)10-13-19(26)24-29)22-21(28)23-20(27)17-5-2-1-3-6-17/h1-3,5-6,8-13,18,25,29H,4,7,14H2,(H,24,26)(H2,22,23,27,28).
What are the key properties of N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide?
N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide has a molecular weight of 397.43 g/mol, XLogP of 2.16, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-1-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]butyl]carbamoyl]benzamide is sourced from PubChem (CID 173151272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).