2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one

C26H27ClN2O3 — CID 67637367

IUPAC2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1(Oc2ccc(CCCN)cc2)Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H27ClN2O3/c1-2-26(31-22-15-11-19(12-16-22)6-5-17-28)25(30)29(18-20-9-13-21(27)14-10-20)23-7-3-4-8-24(23)32-26/h3-4,7-16H,2,5-6,17-18,28H2,1H3
InChIKeyIHSRWGOLNBSPPN-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.34
Rot. Bonds8

About 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one

2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one (PubChem CID 67637367) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one
PubChem CID67637367
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1(Oc2ccc(CCCN)cc2)Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H27ClN2O3/c1-2-26(31-22-15-11-19(12-16-22)6-5-17-28)25(30)29(18-20-9-13-21(27)14-10-20)23-7-3-4-8-24(23)32-26/h3-4,7-16H,2,5-6,17-18,28H2,1H3
InChIKeyIHSRWGOLNBSPPN-UHFFFAOYSA-N
XLogP5.34
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one (CID 67637367) is 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one is CCC1(Oc2ccc(CCCN)cc2)Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one?
The InChIKey is IHSRWGOLNBSPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-2-26(31-22-15-11-19(12-16-22)6-5-17-28)25(30)29(18-20-9-13-21(27)14-10-20)23-7-3-4-8-24(23)32-26/h3-4,7-16H,2,5-6,17-18,28H2,1H3.
What are the key properties of 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one?
2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one has a molecular weight of 450.97 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropyl)phenoxy]-4-[(4-chlorophenyl)methyl]-2-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 67637367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).