N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide

C22H27N3O3 — CID 15513408

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide
SMILESCC(C)(C)c1ccc2oc(COCC(=O)NCc3cccc(CN)c3)nc2c1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)17-7-8-19-18(10-17)25-21(28-19)14-27-13-20(26)24-12-16-6-4-5-15(9-16)11-23/h4-10H,11-14,23H2,1-3H3,(H,24,26)
InChIKeyKYYQHEYLLSCLNN-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.42
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide

N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide (PubChem CID 15513408) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide
PubChem CID15513408
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide
SMILESCC(C)(C)c1ccc2oc(COCC(=O)NCc3cccc(CN)c3)nc2c1
InChIInChI=1S/C22H27N3O3/c1-22(2,3)17-7-8-19-18(10-17)25-21(28-19)14-27-13-20(26)24-12-16-6-4-5-15(9-16)11-23/h4-10H,11-14,23H2,1-3H3,(H,24,26)
InChIKeyKYYQHEYLLSCLNN-UHFFFAOYSA-N
XLogP3.42
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide (CID 15513408) is N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide is CC(C)(C)c1ccc2oc(COCC(=O)NCc3cccc(CN)c3)nc2c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide?
The InChIKey is KYYQHEYLLSCLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)17-7-8-19-18(10-17)25-21(28-19)14-27-13-20(26)24-12-16-6-4-5-15(9-16)11-23/h4-10H,11-14,23H2,1-3H3,(H,24,26).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide?
N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide has a molecular weight of 381.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methoxy]acetamide is sourced from PubChem (CID 15513408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).