methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate

C31H38N2O4 — CID 67531868

IUPACmethyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate
SMILESCCN(CCCc1ccc(C2(C(=O)NCCC(=O)OC)CCOCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C31H38N2O4/c1-3-33(28-12-6-10-25-9-4-5-11-27(25)28)21-7-8-24-13-15-26(16-14-24)31(18-22-37-23-19-31)30(35)32-20-17-29(34)36-2/h4-6,9-16H,3,7-8,17-23H2,1-2H3,(H,32,35)
InChIKeyFXMSJCCNOHVNFY-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.03
Rot. Bonds11

About methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate

methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate (PubChem CID 67531868) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate
PubChem CID67531868
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Namemethyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate
SMILESCCN(CCCc1ccc(C2(C(=O)NCCC(=O)OC)CCOCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C31H38N2O4/c1-3-33(28-12-6-10-25-9-4-5-11-27(25)28)21-7-8-24-13-15-26(16-14-24)31(18-22-37-23-19-31)30(35)32-20-17-29(34)36-2/h4-6,9-16H,3,7-8,17-23H2,1-2H3,(H,32,35)
InChIKeyFXMSJCCNOHVNFY-UHFFFAOYSA-N
XLogP5.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate (CID 67531868) is methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate is CCN(CCCc1ccc(C2(C(=O)NCCC(=O)OC)CCOCC2)cc1)c1cccc2ccccc12.
What is the InChIKey of methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate?
The InChIKey is FXMSJCCNOHVNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-3-33(28-12-6-10-25-9-4-5-11-27(25)28)21-7-8-24-13-15-26(16-14-24)31(18-22-37-23-19-31)30(35)32-20-17-29(34)36-2/h4-6,9-16H,3,7-8,17-23H2,1-2H3,(H,32,35).
What are the key properties of methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate?
methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate has a molecular weight of 502.66 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 67531868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).