ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate

C29H40N2O4 — CID 91323486

IUPACethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate
SMILESCCCCOCCOc1ccc(-c2cnc(N3CC(C)C(C)C3)c(C=C(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C29H40N2O4/c1-6-8-13-33-14-15-35-27-11-9-24(10-12-27)26-17-25(16-21(3)29(32)34-7-2)28(30-18-26)31-19-22(4)23(5)20-31/h9-12,16-18,22-23H,6-8,13-15,19-20H2,1-5H3
InChIKeyKOUDYMFWYVPJFT-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.00
Rot. Bonds12

About ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate

ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate (PubChem CID 91323486) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate
PubChem CID91323486
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Nameethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate
SMILESCCCCOCCOc1ccc(-c2cnc(N3CC(C)C(C)C3)c(C=C(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C29H40N2O4/c1-6-8-13-33-14-15-35-27-11-9-24(10-12-27)26-17-25(16-21(3)29(32)34-7-2)28(30-18-26)31-19-22(4)23(5)20-31/h9-12,16-18,22-23H,6-8,13-15,19-20H2,1-5H3
InChIKeyKOUDYMFWYVPJFT-UHFFFAOYSA-N
XLogP6.00
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate with MolForge

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Related Compounds

ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3-oxopyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91387000
ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
CID 91166231
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(2,5-dihydropyrrol-1-yl)phenyl]-2-methylprop-2-enoic acid
CID 23090991
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-pyrazol-1-ylphenyl]-2-methylprop-2-enoic acid
CID 23091014
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 90999154
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
(5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid
CID 87830754
ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 86606664
ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91327228
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate (CID 91323486) is ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate is CCCCOCCOc1ccc(-c2cnc(N3CC(C)C(C)C3)c(C=C(C)C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate?
The InChIKey is KOUDYMFWYVPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-6-8-13-33-14-15-35-27-11-9-24(10-12-27)26-17-25(16-21(3)29(32)34-7-2)28(30-18-26)31-19-22(4)23(5)20-31/h9-12,16-18,22-23H,6-8,13-15,19-20H2,1-5H3.
What are the key properties of ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate?
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate has a molecular weight of 480.65 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]-2-methylprop-2-enoate is sourced from PubChem (CID 91323486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).