methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate

C22H32N2O8 — CID 101485319

IUPACmethyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc(N(CCC(=O)OC)CCC(=O)OC)cc1
InChIInChI=1S/C22H32N2O8/c1-29-19(25)9-13-23(14-10-20(26)30-2)17-5-7-18(8-6-17)24(15-11-21(27)31-3)16-12-22(28)32-4/h5-8H,9-16H2,1-4H3
InChIKeyLUEWHXREDMBDJC-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.55
Rot. Bonds14

About methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate

methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate (PubChem CID 101485319) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
PubChem CID101485319
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Namemethyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1ccc(N(CCC(=O)OC)CCC(=O)OC)cc1
InChIInChI=1S/C22H32N2O8/c1-29-19(25)9-13-23(14-10-20(26)30-2)17-5-7-18(8-6-17)24(15-11-21(27)31-3)16-12-22(28)32-4/h5-8H,9-16H2,1-4H3
InChIKeyLUEWHXREDMBDJC-UHFFFAOYSA-N
XLogP1.55
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[N-[2-(dimethylamino)ethyl]anilino]propanoate
CID 57083436
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
methyl 3-[N-(3-methoxy-3-oxopropyl)-4-(4-phenoxybutyltellanyl)anilino]propanoate
CID 139265210
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
methyl 2-[4-[bis(2-hydroxyethyl)amino]phenoxy]acetate
CID 22096865
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
methyl 3-[(3-formyl-2-oxochromen-7-yl)-(3-methoxy-3-oxopropyl)amino]propanoate
CID 88801669
methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
CID 115534776
methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101054938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The IUPAC name of methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate (CID 101485319) is methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The canonical SMILES for methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate is COC(=O)CCN(CCC(=O)OC)c1ccc(N(CCC(=O)OC)CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The InChIKey is LUEWHXREDMBDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8/c1-29-19(25)9-13-23(14-10-20(26)30-2)17-5-7-18(8-6-17)24(15-11-21(27)31-3)16-12-22(28)32-4/h5-8H,9-16H2,1-4H3.
What are the key properties of methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate has a molecular weight of 452.50 g/mol, XLogP of 1.55, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate is sourced from PubChem (CID 101485319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).