ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate

C20H29NO3 — CID 101472590

IUPACethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
SMILESCCCCC#CC(Nc1ccc(OC)cc1)C(C)(C)C(=O)OCC
InChIInChI=1S/C20H29NO3/c1-6-8-9-10-11-18(20(3,4)19(22)24-7-2)21-16-12-14-17(23-5)15-13-16/h12-15,18,21H,6-9H2,1-5H3
InChIKeyBMGXUCGUFBOFPR-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.26
Rot. Bonds8

About ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate

ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate (PubChem CID 101472590) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
PubChem CID101472590
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
SMILESCCCCC#CC(Nc1ccc(OC)cc1)C(C)(C)C(=O)OCC
InChIInChI=1S/C20H29NO3/c1-6-8-9-10-11-18(20(3,4)19(22)24-7-2)21-16-12-14-17(23-5)15-13-16/h12-15,18,21H,6-9H2,1-5H3
InChIKeyBMGXUCGUFBOFPR-UHFFFAOYSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline
CID 141484902
ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
CID 100942869
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
CID 24867811
methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
CID 100946422
ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate
CID 100975109
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate?
The IUPAC name of ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate (CID 101472590) is ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate.
What is the SMILES notation for ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate?
The canonical SMILES for ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate is CCCCC#CC(Nc1ccc(OC)cc1)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate?
The InChIKey is BMGXUCGUFBOFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-6-8-9-10-11-18(20(3,4)19(22)24-7-2)21-16-12-14-17(23-5)15-13-16/h12-15,18,21H,6-9H2,1-5H3.
What are the key properties of ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate?
ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate has a molecular weight of 331.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate is sourced from PubChem (CID 101472590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).