tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate

C24H32N2O5 — CID 156719210

IUPACtert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate
SMILESCOc1ccc(CCCc2cncc(NC(=O)CCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)12-11-22(27)26-19-13-18(15-25-16-19)8-6-7-17-9-10-20(29-4)21(14-17)30-5/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,26,27)
InChIKeyRYUPGFDXUHVQSM-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.33
Rot. Bonds10

About tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate

tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate (PubChem CID 156719210) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate
PubChem CID156719210
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nametert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate
SMILESCOc1ccc(CCCc2cncc(NC(=O)CCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)12-11-22(27)26-19-13-18(15-25-16-19)8-6-7-17-9-10-20(29-4)21(14-17)30-5/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,26,27)
InChIKeyRYUPGFDXUHVQSM-UHFFFAOYSA-N
XLogP4.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate
CID 167288187
tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate
CID 106707197
N-(4-acetamidophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110423899
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
tert-butyl 4-[4-(2-hydroxyethyl)anilino]-4-oxobutanoate
CID 106707086
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
N-[6-(tert-butylamino)-3-pyridinyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113014809
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
4-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]butanamide
CID 110424664
N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 8759873
4-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)butanamide
CID 110422258
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate (CID 156719210) is tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate is COc1ccc(CCCc2cncc(NC(=O)CCC(=O)OC(C)(C)C)c2)cc1OC.
What is the InChIKey of tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate?
The InChIKey is RYUPGFDXUHVQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)12-11-22(27)26-19-13-18(15-25-16-19)8-6-7-17-9-10-20(29-4)21(14-17)30-5/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate?
tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate has a molecular weight of 428.53 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]amino]-4-oxobutanoate is sourced from PubChem (CID 156719210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).