amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate

C26H33N3O3 — CID 122447227

IUPACamino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C)C(=O)ON)cc3)[nH]2)cc1
InChIInChI=1S/C26H33N3O3/c1-3-4-5-6-7-16-31-23-14-12-21(13-15-23)24-18-28-25(29-24)22-10-8-20(9-11-22)17-19(2)26(30)32-27/h8-15,18-19H,3-7,16-17,27H2,1-2H3,(H,28,29)
InChIKeyGOAQYCRBCMSOGR-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.69
Rot. Bonds12

About amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate

amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate (PubChem CID 122447227) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameamino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate
PubChem CID122447227
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nameamino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C)C(=O)ON)cc3)[nH]2)cc1
InChIInChI=1S/C26H33N3O3/c1-3-4-5-6-7-16-31-23-14-12-21(13-15-23)24-18-28-25(29-24)22-10-8-20(9-11-22)17-19(2)26(30)32-27/h8-15,18-19H,3-7,16-17,27H2,1-2H3,(H,28,29)
InChIKeyGOAQYCRBCMSOGR-UHFFFAOYSA-N
XLogP5.69
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid
CID 158755167
2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 159742935
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
2-methylbutyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]-2-methylpropanoate
CID 139882337
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
4-[2-(4-hexoxyphenyl)propyl]phenol
CID 174617402
5-(4-bromophenyl)-2-(4-ethoxyphenyl)-1H-imidazole
CID 174408682
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020

Frequently Asked Questions

What is the IUPAC name of amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate (CID 122447227) is amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C)C(=O)ON)cc3)[nH]2)cc1.
What is the InChIKey of amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is GOAQYCRBCMSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-4-5-6-7-16-31-23-14-12-21(13-15-23)24-18-28-25(29-24)22-10-8-20(9-11-22)17-19(2)26(30)32-27/h8-15,18-19H,3-7,16-17,27H2,1-2H3,(H,28,29).
What are the key properties of amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate?
amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 435.57 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 122447227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).