diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate

C24H36N2O8 — CID 90442136

IUPACdiethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
SMILESCCOC(=O)CC(NCc1cccc(CNC(CC(=O)OCC)C(=O)OCC)c1)C(=O)OCC
InChIInChI=1S/C24H36N2O8/c1-5-31-21(27)13-19(23(29)33-7-3)25-15-17-10-9-11-18(12-17)16-26-20(24(30)34-8-4)14-22(28)32-6-2/h9-12,19-20,25-26H,5-8,13-16H2,1-4H3
InChIKeySPVLXHGCFQGKFQ-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.64
Rot. Bonds16

About diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate

diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate (PubChem CID 90442136) has the molecular formula C24H36N2O8 and a molecular weight of 480.56 g/mol. Its IUPAC name is diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
PubChem CID90442136
Molecular FormulaC24H36N2O8
Molecular Weight480.56 g/mol
Exact Mass480.25
IUPAC Namediethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
SMILESCCOC(=O)CC(NCc1cccc(CNC(CC(=O)OCC)C(=O)OCC)c1)C(=O)OCC
InChIInChI=1S/C24H36N2O8/c1-5-31-21(27)13-19(23(29)33-7-3)25-15-17-10-9-11-18(12-17)16-26-20(24(30)34-8-4)14-22(28)32-6-2/h9-12,19-20,25-26H,5-8,13-16H2,1-4H3
InChIKeySPVLXHGCFQGKFQ-UHFFFAOYSA-N
XLogP1.64
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2-[(3-carbamoylphenyl)methylamino]propanoate
CID 61498569
ethyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 61498264
diethyl 2-[(4-aminophenyl)methylamino]pentanedioate
CID 85049917
ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate
CID 10936300
ethyl 2-[(3-cyclopropylphenyl)methylamino]propanoate
CID 79979090
ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
CID 103239917

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate?
The IUPAC name of diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate (CID 90442136) is diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate.
What is the SMILES notation for diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate?
The canonical SMILES for diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate is CCOC(=O)CC(NCc1cccc(CNC(CC(=O)OCC)C(=O)OCC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate?
The InChIKey is SPVLXHGCFQGKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O8/c1-5-31-21(27)13-19(23(29)33-7-3)25-15-17-10-9-11-18(12-17)16-26-20(24(30)34-8-4)14-22(28)32-6-2/h9-12,19-20,25-26H,5-8,13-16H2,1-4H3.
What are the key properties of diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate?
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate has a molecular weight of 480.56 g/mol, XLogP of 1.64, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate is sourced from PubChem (CID 90442136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).