1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide

C22H19N3O3 — CID 56928269

IUPAC1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide
SMILESNc1ccc(C#CC#Cc2ccc(C(=O)N3CCCC3C(=O)NO)cc2)cc1
InChIInChI=1S/C22H19N3O3/c23-19-13-9-17(10-14-19)5-2-1-4-16-7-11-18(12-8-16)22(27)25-15-3-6-20(25)21(26)24-28/h7-14,20,28H,3,6,15,23H2,(H,24,26)
InChIKeyQLBXVIIWMPETDM-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.78
Rot. Bonds2

About 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide

1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 56928269) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide
PubChem CID56928269
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide
SMILESNc1ccc(C#CC#Cc2ccc(C(=O)N3CCCC3C(=O)NO)cc2)cc1
InChIInChI=1S/C22H19N3O3/c23-19-13-9-17(10-14-19)5-2-1-4-16-7-11-18(12-8-16)22(27)25-15-3-6-20(25)21(26)24-28/h7-14,20,28H,3,6,15,23H2,(H,24,26)
InChIKeyQLBXVIIWMPETDM-UHFFFAOYSA-N
XLogP1.78
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 129026510
methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate
CID 60816559
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
CID 11345650
N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119547884
1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 43212216
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
CID 59369722
N-cyclopentyl-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 53015958
1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 86803364

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide (CID 56928269) is 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide is Nc1ccc(C#CC#Cc2ccc(C(=O)N3CCCC3C(=O)NO)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QLBXVIIWMPETDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c23-19-13-9-17(10-14-19)5-2-1-4-16-7-11-18(12-8-16)22(27)25-15-3-6-20(25)21(26)24-28/h7-14,20,28H,3,6,15,23H2,(H,24,26).
What are the key properties of 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide?
1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 56928269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).