dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate

C23H33N3O5 — CID 168570424

IUPACdimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCC3(CCN(C)CC3)CC2)cc1OC)C(=O)OC
InChIInChI=1S/C23H33N3O5/c1-25-11-7-23(8-12-25)9-13-26(14-10-23)17-5-6-18(20(15-17)29-2)24-19(22(28)31-4)16-21(27)30-3/h5-6,15-16,24H,7-14H2,1-4H3/b19-16+
InChIKeyBCBNOYZZVUGKGC-KNTRCKAVSA-N
MW431.53 g/mol
LogP2.65
Rot. Bonds6

About dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate

dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate (PubChem CID 168570424) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate
PubChem CID168570424
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Namedimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCC3(CCN(C)CC3)CC2)cc1OC)C(=O)OC
InChIInChI=1S/C23H33N3O5/c1-25-11-7-23(8-12-25)9-13-26(14-10-23)17-5-6-18(20(15-17)29-2)24-19(22(28)31-4)16-21(27)30-3/h5-6,15-16,24H,7-14H2,1-4H3/b19-16+
InChIKeyBCBNOYZZVUGKGC-KNTRCKAVSA-N
XLogP2.65
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
CID 168568591
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate
CID 168567637
5-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]furan-2-carbaldehyde
CID 169332838
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
2-methoxy-N-(2-methoxy-4-pyrrolidin-1-ylphenyl)acetamide
CID 168512322
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate (CID 168570424) is dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(N2CCC3(CCN(C)CC3)CC2)cc1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate?
The InChIKey is BCBNOYZZVUGKGC-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-25-11-7-23(8-12-25)9-13-26(14-10-23)17-5-6-18(20(15-17)29-2)24-19(22(28)31-4)16-21(27)30-3/h5-6,15-16,24H,7-14H2,1-4H3/b19-16+.
What are the key properties of dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate has a molecular weight of 431.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168570424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).