tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate

C20H26N2O2 — CID 141017042

IUPACtert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate
SMILESCc1cc(CCC(=O)OC(C)(C)C)ccc1CNc1ccccn1
InChIInChI=1S/C20H26N2O2/c1-15-13-16(9-11-19(23)24-20(2,3)4)8-10-17(15)14-22-18-7-5-6-12-21-18/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,21,22)
InChIKeyRTBNYRMXEATCTB-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate

tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate (PubChem CID 141017042) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate
PubChem CID141017042
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Nametert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate
SMILESCc1cc(CCC(=O)OC(C)(C)C)ccc1CNc1ccccn1
InChIInChI=1S/C20H26N2O2/c1-15-13-16(9-11-19(23)24-20(2,3)4)8-10-17(15)14-22-18-7-5-6-12-21-18/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,21,22)
InChIKeyRTBNYRMXEATCTB-UHFFFAOYSA-N
XLogP4.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate (CID 141017042) is tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate is Cc1cc(CCC(=O)OC(C)(C)C)ccc1CNc1ccccn1.
What is the InChIKey of tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate?
The InChIKey is RTBNYRMXEATCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-13-16(9-11-19(23)24-20(2,3)4)8-10-17(15)14-22-18-7-5-6-12-21-18/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate?
tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate has a molecular weight of 326.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methyl-4-[(pyridin-2-ylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 141017042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).