6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one

C22H27N3O2 — CID 10155738

IUPAC6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one
SMILESCN(CCNC1CCC(c2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H27N3O2/c1-25(19-11-12-20-21(15-19)27-22(26)24-20)14-13-23-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,11-12,15,17-18,23H,7-10,13-14H2,1H3,(H,24,26)
InChIKeyXFNNOXWLKZZBJY-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.87
Rot. Bonds6

About 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one

6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 10155738) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID10155738
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one
SMILESCN(CCNC1CCC(c2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H27N3O2/c1-25(19-11-12-20-21(15-19)27-22(26)24-20)14-13-23-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,11-12,15,17-18,23H,7-10,13-14H2,1H3,(H,24,26)
InChIKeyXFNNOXWLKZZBJY-UHFFFAOYSA-N
XLogP3.87
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one (CID 10155738) is 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one is CN(CCNC1CCC(c2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XFNNOXWLKZZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-25(19-11-12-20-21(15-19)27-22(26)24-20)14-13-23-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,11-12,15,17-18,23H,7-10,13-14H2,1H3,(H,24,26).
What are the key properties of 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one?
6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 365.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 10155738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).