6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one

C22H25N3O3 — CID 14556336

IUPAC6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C22H25N3O3/c1-23-19-8-7-18(15-21(19)28-22(23)27)20(26)9-10-24-11-13-25(14-12-24)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3
InChIKeyNRWLTTFQSVGFMF-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.52
Rot. Bonds6

About 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one

6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 14556336) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID14556336
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C22H25N3O3/c1-23-19-8-7-18(15-21(19)28-22(23)27)20(26)9-10-24-11-13-25(14-12-24)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3
InChIKeyNRWLTTFQSVGFMF-UHFFFAOYSA-N
XLogP2.52
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Nan 190
CID 4431
2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
PF-8380
CID 25265312
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one (CID 14556336) is 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is NRWLTTFQSVGFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-23-19-8-7-18(15-21(19)28-22(23)27)20(26)9-10-24-11-13-25(14-12-24)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one?
6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 14556336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).