2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid

C16H21N5O2 — CID 12059558

IUPAC2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCN(CC)c1ccc(/N=N/C(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C16H21N5O2/c1-3-21(4-2)14-7-5-12(6-8-14)19-20-15(16(22)23)9-13-10-17-11-18-13/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,17,18)(H,22,23)/b20-19+
InChIKeyKIBSNDJVIPQWAD-FMQUCBEESA-N
MW315.38 g/mol
LogP3.04
Rot. Bonds8

About 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid

2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 12059558) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID12059558
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCN(CC)c1ccc(/N=N/C(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C16H21N5O2/c1-3-21(4-2)14-7-5-12(6-8-14)19-20-15(16(22)23)9-13-10-17-11-18-13/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,17,18)(H,22,23)/b20-19+
InChIKeyKIBSNDJVIPQWAD-FMQUCBEESA-N
XLogP3.04
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
CID 24947146
2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740404
(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135929337
(2S)-2-[[2-[[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 122373896
N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide
CID 102573169
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid (CID 12059558) is 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid is CCN(CC)c1ccc(/N=N/C(Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KIBSNDJVIPQWAD-FMQUCBEESA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-21(4-2)14-7-5-12(6-8-14)19-20-15(16(22)23)9-13-10-17-11-18-13/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,17,18)(H,22,23)/b20-19+.
What are the key properties of 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 315.38 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 12059558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).