2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine

C17H21N3O — CID 66416145

IUPAC2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCCCn1ccc(CNc2ccc3oc(CC)nc3c2)c1
InChIInChI=1S/C17H21N3O/c1-3-8-20-9-7-13(12-20)11-18-14-5-6-16-15(10-14)19-17(4-2)21-16/h5-7,9-10,12,18H,3-4,8,11H2,1-2H3
InChIKeyQTYNWYZKLLYUHZ-UHFFFAOYSA-N
MW283.38 g/mol
LogP4.21
Rot. Bonds6

About 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine

2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 66416145) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID66416145
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCCCn1ccc(CNc2ccc3oc(CC)nc3c2)c1
InChIInChI=1S/C17H21N3O/c1-3-8-20-9-7-13(12-20)11-18-14-5-6-16-15(10-14)19-17(4-2)21-16/h5-7,9-10,12,18H,3-4,8,11H2,1-2H3
InChIKeyQTYNWYZKLLYUHZ-UHFFFAOYSA-N
XLogP4.21
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine (CID 66416145) is 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine is CCCn1ccc(CNc2ccc3oc(CC)nc3c2)c1.
What is the InChIKey of 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is QTYNWYZKLLYUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-8-20-9-7-13(12-20)11-18-14-5-6-16-15(10-14)19-17(4-2)21-16/h5-7,9-10,12,18H,3-4,8,11H2,1-2H3.
What are the key properties of 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 283.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 66416145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).