methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate

C25H39N3O3 — CID 126722151

IUPACmethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(C)C)co2)c1
InChIInChI=1S/C25H39N3O3/c1-16(2)13-28(14-17(3)4)23-10-9-20(19(7)11-24(29)30-8)12-21(23)26-25-27-22(15-31-25)18(5)6/h9-10,12,15-19H,11,13-14H2,1-8H3,(H,26,27)
InChIKeyBTBTXBMOLYKESX-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.33
Rot. Bonds11

About methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate

methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate (PubChem CID 126722151) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate
PubChem CID126722151
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Namemethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(C)C)co2)c1
InChIInChI=1S/C25H39N3O3/c1-16(2)13-28(14-17(3)4)23-10-9-20(19(7)11-24(29)30-8)12-21(23)26-25-27-22(15-31-25)18(5)6/h9-10,12,15-19H,11,13-14H2,1-8H3,(H,26,27)
InChIKeyBTBTXBMOLYKESX-UHFFFAOYSA-N
XLogP6.33
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?
The IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate (CID 126722151) is methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate.
What is the SMILES notation for methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?
The canonical SMILES for methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate is COC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(C)C)co2)c1.
What is the InChIKey of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?
The InChIKey is BTBTXBMOLYKESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-16(2)13-28(14-17(3)4)23-10-9-20(19(7)11-24(29)30-8)12-21(23)26-25-27-22(15-31-25)18(5)6/h9-10,12,15-19H,11,13-14H2,1-8H3,(H,26,27).
What are the key properties of methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate?
methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate has a molecular weight of 429.61 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-propan-2-yl-1,3-oxazol-2-yl)amino]phenyl]butanoate is sourced from PubChem (CID 126722151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).