6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one

C16H23N3O3 — CID 14751625

IUPAC6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN1CCN(CCC(O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C16H23N3O3/c1-17-7-9-19(10-8-17)6-5-14(20)12-3-4-13-15(11-12)22-16(21)18(13)2/h3-4,11,14,20H,5-10H2,1-2H3
InChIKeyZMHNHFVMJVXDBC-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.80
Rot. Bonds4

About 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one

6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 14751625) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID14751625
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN1CCN(CCC(O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C16H23N3O3/c1-17-7-9-19(10-8-17)6-5-14(20)12-3-4-13-15(11-12)22-16(21)18(13)2/h3-4,11,14,20H,5-10H2,1-2H3
InChIKeyZMHNHFVMJVXDBC-UHFFFAOYSA-N
XLogP0.80
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1-hydroxy-3-piperidin-1-ylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 14751624
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607
5-hydroxy-3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanoic acid
CID 62933845
6-[1-hydroxy-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 10428214
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811
6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 65157893
1-(4-bromophenyl)-3-(4-methylpiperazin-1-yl)propan-1-ol
CID 62617616
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-[hydroxy(piperidin-4-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299129
6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107002512
6-(1-hydroxy-2-morpholin-4-ylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 11011781

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one (CID 14751625) is 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one is CN1CCN(CCC(O)c2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZMHNHFVMJVXDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-17-7-9-19(10-8-17)6-5-14(20)12-3-4-13-15(11-12)22-16(21)18(13)2/h3-4,11,14,20H,5-10H2,1-2H3.
What are the key properties of 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one?
6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 305.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 14751625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).