methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate

C17H22N4O5 — CID 102301054

IUPACmethyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)N=[N+]=[N-]
InChIInChI=1S/C17H22N4O5/c1-25-15-11-12(6-8-14(15)22)7-9-16(23)19-10-4-3-5-13(20-21-18)17(24)26-2/h6-9,11,13,22H,3-5,10H2,1-2H3,(H,19,23)/b9-7+
InChIKeyHZYOICSBEFJWJP-VQHVLOKHSA-N
MW362.39 g/mol
LogP2.55
Rot. Bonds10

About methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate

methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate (PubChem CID 102301054) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate
PubChem CID102301054
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)N=[N+]=[N-]
InChIInChI=1S/C17H22N4O5/c1-25-15-11-12(6-8-14(15)22)7-9-16(23)19-10-4-3-5-13(20-21-18)17(24)26-2/h6-9,11,13,22H,3-5,10H2,1-2H3,(H,19,23)/b9-7+
InChIKeyHZYOICSBEFJWJP-VQHVLOKHSA-N
XLogP2.55
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 100917623
N-(4-acetamidobutyl)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 57154622
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
N-(3-aminopropyl)-N-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 162959760

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate?
The IUPAC name of methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate (CID 102301054) is methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate is COC(=O)C(CCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate?
The InChIKey is HZYOICSBEFJWJP-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-25-15-11-12(6-8-14(15)22)7-9-16(23)19-10-4-3-5-13(20-21-18)17(24)26-2/h6-9,11,13,22H,3-5,10H2,1-2H3,(H,19,23)/b9-7+.
What are the key properties of methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate?
methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate has a molecular weight of 362.39 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 102301054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).