5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one

C16H15ClN2O3 — CID 95624431

IUPAC5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc([C@H](C)Nc2ccc3oc(=O)[nH]c3c2)cc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-9(10-3-5-14(21-2)12(17)7-10)18-11-4-6-15-13(8-11)19-16(20)22-15/h3-9,18H,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyDVGGUKRLCLSCGR-VIFPVBQESA-N
MW318.76 g/mol
LogP3.96
Rot. Bonds4

About 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one

5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 95624431) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID95624431
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc([C@H](C)Nc2ccc3oc(=O)[nH]c3c2)cc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-9(10-3-5-14(21-2)12(17)7-10)18-11-4-6-15-13(8-11)19-16(20)22-15/h3-9,18H,1-2H3,(H,19,20)/t9-/m0/s1
InChIKeyDVGGUKRLCLSCGR-VIFPVBQESA-N
XLogP3.96
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one (CID 95624431) is 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one is COc1ccc([C@H](C)Nc2ccc3oc(=O)[nH]c3c2)cc1Cl.
What is the InChIKey of 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is DVGGUKRLCLSCGR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-9(10-3-5-14(21-2)12(17)7-10)18-11-4-6-15-13(8-11)19-16(20)22-15/h3-9,18H,1-2H3,(H,19,20)/t9-/m0/s1.
What are the key properties of 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one?
5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 318.76 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 95624431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).