6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid

C22H24N4O4 — CID 101380144

IUPAC6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid
SMILESC=CC(=O)Nc1ccc(/N=N/c2ccc(C(=O)NCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H24N4O4/c1-2-20(27)24-17-11-13-19(14-12-17)26-25-18-9-7-16(8-10-18)22(30)23-15-5-3-4-6-21(28)29/h2,7-14H,1,3-6,15H2,(H,23,30)(H,24,27)(H,28,29)/b26-25+
InChIKeyQTWDSUZFJMZQPZ-OCEACIFDSA-N
MW408.46 g/mol
LogP4.60
Rot. Bonds11

About 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid

6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid (PubChem CID 101380144) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid
PubChem CID101380144
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid
SMILESC=CC(=O)Nc1ccc(/N=N/c2ccc(C(=O)NCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H24N4O4/c1-2-20(27)24-17-11-13-19(14-12-17)26-25-18-9-7-16(8-10-18)22(30)23-15-5-3-4-6-21(28)29/h2,7-14H,1,3-6,15H2,(H,23,30)(H,24,27)(H,28,29)/b26-25+
InChIKeyQTWDSUZFJMZQPZ-OCEACIFDSA-N
XLogP4.60
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
6-[[3,5-bis(buta-2,3-dienoylamino)benzoyl]amino]hexanoic acid
CID 176697392
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
N-dodecyl-4-[(4-methylphenyl)diazenyl]benzamide
CID 141482420
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
CID 131887558
CID 131887558
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid (CID 101380144) is 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid is C=CC(=O)Nc1ccc(/N=N/c2ccc(C(=O)NCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid?
The InChIKey is QTWDSUZFJMZQPZ-OCEACIFDSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-2-20(27)24-17-11-13-19(14-12-17)26-25-18-9-7-16(8-10-18)22(30)23-15-5-3-4-6-21(28)29/h2,7-14H,1,3-6,15H2,(H,23,30)(H,24,27)(H,28,29)/b26-25+.
What are the key properties of 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid?
6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid has a molecular weight of 408.46 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 101380144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).