ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate

C19H29NO3 — CID 118177407

IUPACethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)NCc1ccc(OCC2CCC2)cc1
InChIInChI=1S/C19H29NO3/c1-4-22-18(21)12-19(2,3)20-13-15-8-10-17(11-9-15)23-14-16-6-5-7-16/h8-11,16,20H,4-7,12-14H2,1-3H3
InChIKeyJCEIYDQDZHEMGH-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.69
Rot. Bonds9

About ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate

ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate (PubChem CID 118177407) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate
PubChem CID118177407
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nameethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)NCc1ccc(OCC2CCC2)cc1
InChIInChI=1S/C19H29NO3/c1-4-22-18(21)12-19(2,3)20-13-15-8-10-17(11-9-15)23-14-16-6-5-7-16/h8-11,16,20H,4-7,12-14H2,1-3H3
InChIKeyJCEIYDQDZHEMGH-UHFFFAOYSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate?
The IUPAC name of ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate (CID 118177407) is ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate?
The canonical SMILES for ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate is CCOC(=O)CC(C)(C)NCc1ccc(OCC2CCC2)cc1.
What is the InChIKey of ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate?
The InChIKey is JCEIYDQDZHEMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-22-18(21)12-19(2,3)20-13-15-8-10-17(11-9-15)23-14-16-6-5-7-16/h8-11,16,20H,4-7,12-14H2,1-3H3.
What are the key properties of ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate?
ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate has a molecular weight of 319.45 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 118177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).