3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C19H27N3O2 — CID 59629994

IUPAC3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(CC2CC2)CC1
InChIInChI=1S/C19H27N3O2/c23-19-22(17-5-1-2-6-18(17)24-19)10-4-3-9-20-11-13-21(14-12-20)15-16-7-8-16/h1-2,5-6,16H,3-4,7-15H2
InChIKeyVYKDCSVQKRYGFX-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.40
Rot. Bonds7

About 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 59629994) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID59629994
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(CC2CC2)CC1
InChIInChI=1S/C19H27N3O2/c23-19-22(17-5-1-2-6-18(17)24-19)10-4-3-9-20-11-13-21(14-12-20)15-16-7-8-16/h1-2,5-6,16H,3-4,7-15H2
InChIKeyVYKDCSVQKRYGFX-UHFFFAOYSA-N
XLogP2.40
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 122367613
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 111429592
3-[3-(cyclopentylamino)propyl]-1,3-benzoxazol-2-one
CID 55087544
N-(4-morpholin-4-ylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 47041811
3-[2-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 99949576
3-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 61345343

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 59629994) is 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCN(CC2CC2)CC1.
What is the InChIKey of 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is VYKDCSVQKRYGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-19-22(17-5-1-2-6-18(17)24-19)10-4-3-9-20-11-13-21(14-12-20)15-16-7-8-16/h1-2,5-6,16H,3-4,7-15H2.
What are the key properties of 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 329.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59629994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).