3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C18H26N2O5 — CID 109028411

IUPAC3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCC3(CC2)OCCO3)c(OC)c1
InChIInChI=1S/C18H26N2O5/c1-22-14-3-4-15(16(13-14)23-2)19-8-5-17(21)20-9-6-18(7-10-20)24-11-12-25-18/h3-4,13,19H,5-12H2,1-2H3
InChIKeyULQUQFCJRPXEGK-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.87
Rot. Bonds6

About 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 109028411) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID109028411
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCC3(CC2)OCCO3)c(OC)c1
InChIInChI=1S/C18H26N2O5/c1-22-14-3-4-15(16(13-14)23-2)19-8-5-17(21)20-9-6-18(7-10-20)24-11-12-25-18/h3-4,13,19H,5-12H2,1-2H3
InChIKeyULQUQFCJRPXEGK-UHFFFAOYSA-N
XLogP1.87
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]acetamide
CID 113130107
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one
CID 109028466
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide
CID 38376490
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2-methoxyphenyl)ethylamino]propan-1-one
CID 109025362
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-methoxybenzamide
CID 38376792
3-(4-tert-butylanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109028387
3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033715
2-(3,4-dimethylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 112977915
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(4-methoxyphenoxy)ethyl]-3-oxopropanamide
CID 108949993
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
N-(2,4-dimethoxyphenyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carboxamide
CID 109215720

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 109028411) is 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is COc1ccc(NCCC(=O)N2CCC3(CC2)OCCO3)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is ULQUQFCJRPXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-22-14-3-4-15(16(13-14)23-2)19-8-5-17(21)20-9-6-18(7-10-20)24-11-12-25-18/h3-4,13,19H,5-12H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 350.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 109028411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).