[5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate

C20H29N3O5 — CID 67690860

IUPAC[5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCOc1cc(COC/C=C(\C)CCC=C(C)C)cnc1OC(=O)NC(=O)CN
InChIInChI=1S/C20H29N3O5/c1-14(2)6-5-7-15(3)8-9-27-13-16-10-17(26-4)19(22-12-16)28-20(25)23-18(24)11-21/h6,8,10,12H,5,7,9,11,13,21H2,1-4H3,(H,23,24,25)/b15-8+
InChIKeyVFFHERALQCXIQF-OVCLIPMQSA-N
MW391.47 g/mol
LogP2.87
Rot. Bonds10

About [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate

[5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate (PubChem CID 67690860) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate.

Molecular Properties

Compound Name[5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
PubChem CID67690860
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name[5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCOc1cc(COC/C=C(\C)CCC=C(C)C)cnc1OC(=O)NC(=O)CN
InChIInChI=1S/C20H29N3O5/c1-14(2)6-5-7-15(3)8-9-27-13-16-10-17(26-4)19(22-12-16)28-20(25)23-18(24)11-21/h6,8,10,12H,5,7,9,11,13,21H2,1-4H3,(H,23,24,25)/b15-8+
InChIKeyVFFHERALQCXIQF-OVCLIPMQSA-N
XLogP2.87
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The IUPAC name of [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate (CID 67690860) is [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate.
What is the SMILES notation for [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The canonical SMILES for [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate is COc1cc(COC/C=C(\C)CCC=C(C)C)cnc1OC(=O)NC(=O)CN.
What is the InChIKey of [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The InChIKey is VFFHERALQCXIQF-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-14(2)6-5-7-15(3)8-9-27-13-16-10-17(26-4)19(22-12-16)28-20(25)23-18(24)11-21/h6,8,10,12H,5,7,9,11,13,21H2,1-4H3,(H,23,24,25)/b15-8+.
What are the key properties of [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate?
[5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate has a molecular weight of 391.47 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3-methoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate is sourced from PubChem (CID 67690860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).