ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate

C25H33N3O4 — CID 99806027

IUPACethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(C)CC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-32-25(30)23(17-20-7-5-4-6-8-20)27(2)19-24(29)26-22-11-9-21(10-12-22)18-28-13-15-31-16-14-28/h4-12,23H,3,13-19H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyONIJQSYBOHYJHV-QHCPKHFHSA-N
MW439.56 g/mol
LogP2.56
Rot. Bonds10

About ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate (PubChem CID 99806027) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate
PubChem CID99806027
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nameethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(C)CC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-32-25(30)23(17-20-7-5-4-6-8-20)27(2)19-24(29)26-22-11-9-21(10-12-22)18-28-13-15-31-16-14-28/h4-12,23H,3,13-19H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyONIJQSYBOHYJHV-QHCPKHFHSA-N
XLogP2.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate (CID 99806027) is ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N(C)CC(=O)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate?
The InChIKey is ONIJQSYBOHYJHV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-32-25(30)23(17-20-7-5-4-6-8-20)27(2)19-24(29)26-22-11-9-21(10-12-22)18-28-13-15-31-16-14-28/h4-12,23H,3,13-19H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate has a molecular weight of 439.56 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[methyl-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 99806027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).