2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one

C19H25N3O3 — CID 110399491

IUPAC2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C19H25N3O3/c1-4-14(5-2)18(23)21-8-10-22(11-9-21)19(24)15-6-7-17-16(12-15)20-13(3)25-17/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyNCDJNBATZGHJJS-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.86
Rot. Bonds4

About 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one

2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 110399491) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID110399491
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C19H25N3O3/c1-4-14(5-2)18(23)21-8-10-22(11-9-21)19(24)15-6-7-17-16(12-15)20-13(3)25-17/h6-7,12,14H,4-5,8-11H2,1-3H3
InChIKeyNCDJNBATZGHJJS-UHFFFAOYSA-N
XLogP2.86
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399497
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387959
methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110807269
3-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814717
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110801799
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one (CID 110399491) is 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(C(=O)c2ccc3oc(C)nc3c2)CC1.
What is the InChIKey of 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is NCDJNBATZGHJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-14(5-2)18(23)21-8-10-22(11-9-21)19(24)15-6-7-17-16(12-15)20-13(3)25-17/h6-7,12,14H,4-5,8-11H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110399491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).