2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

C24H37NO5 — CID 142224159

IUPAC2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCOC1CCCCC1C1(C)OC1CC=C(C)C.COc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C15H26O2.C9H11NO3/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;1-13-8-4-2-7(3-5-8)10-6-9(11)12/h9,12-14H,5-8,10H2,1-4H3;2-5,10H,6H2,1H3,(H,11,12)
InChIKeySTFVXZJQSRLSGR-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.90
Rot. Bonds8

About 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (PubChem CID 142224159) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.

Molecular Properties

Compound Name2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
PubChem CID142224159
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCOC1CCCCC1C1(C)OC1CC=C(C)C.COc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C15H26O2.C9H11NO3/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;1-13-8-4-2-7(3-5-8)10-6-9(11)12/h9,12-14H,5-8,10H2,1-4H3;2-5,10H,6H2,1H3,(H,11,12)
InChIKeySTFVXZJQSRLSGR-UHFFFAOYSA-N
XLogP4.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The IUPAC name of 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (CID 142224159) is 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.
What is the SMILES notation for 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The canonical SMILES for 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is COC1CCCCC1C1(C)OC1CC=C(C)C.COc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The InChIKey is STFVXZJQSRLSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2.C9H11NO3/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;1-13-8-4-2-7(3-5-8)10-6-9(11)12/h9,12-14H,5-8,10H2,1-4H3;2-5,10H,6H2,1H3,(H,11,12).
What are the key properties of 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane has a molecular weight of 419.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)acetic acid;2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is sourced from PubChem (CID 142224159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).