N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine

C21H22N2O2 — CID 141096500

IUPACN,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine
SMILESCCN(CC)c1ccc2c(c1)OCC(c1nc3cc(C)ccc3o1)=C2
InChIInChI=1S/C21H22N2O2/c1-4-23(5-2)17-8-7-15-11-16(13-24-20(15)12-17)21-22-18-10-14(3)6-9-19(18)25-21/h6-12H,4-5,13H2,1-3H3
InChIKeyRVBVPAQWCHGJQS-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.92
Rot. Bonds4

About N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine

N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine (PubChem CID 141096500) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine.

Molecular Properties

Compound NameN,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine
PubChem CID141096500
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine
SMILESCCN(CC)c1ccc2c(c1)OCC(c1nc3cc(C)ccc3o1)=C2
InChIInChI=1S/C21H22N2O2/c1-4-23(5-2)17-8-7-15-11-16(13-24-20(15)12-17)21-22-18-10-14(3)6-9-19(18)25-21/h6-12H,4-5,13H2,1-3H3
InChIKeyRVBVPAQWCHGJQS-UHFFFAOYSA-N
XLogP4.92
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine?
The IUPAC name of N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine (CID 141096500) is N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine.
What is the SMILES notation for N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine?
The canonical SMILES for N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine is CCN(CC)c1ccc2c(c1)OCC(c1nc3cc(C)ccc3o1)=C2.
What is the InChIKey of N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine?
The InChIKey is RVBVPAQWCHGJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-23(5-2)17-8-7-15-11-16(13-24-20(15)12-17)21-22-18-10-14(3)6-9-19(18)25-21/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine?
N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine has a molecular weight of 334.42 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(5-methyl-1,3-benzoxazol-2-yl)-2H-chromen-7-amine is sourced from PubChem (CID 141096500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).