4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal

C17H25N3O2 — CID 177194614

IUPAC4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
SMILESCC(CCC=O)N1Cc2cc(N3CCNCC3)ccc2CO1
InChIInChI=1S/C17H25N3O2/c1-14(3-2-10-21)20-12-16-11-17(5-4-15(16)13-22-20)19-8-6-18-7-9-19/h4-5,10-11,14,18H,2-3,6-9,12-13H2,1H3
InChIKeyRHONCNCFRIBTDO-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.71
Rot. Bonds5

About 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal

4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal (PubChem CID 177194614) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal.

Molecular Properties

Compound Name4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
PubChem CID177194614
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
SMILESCC(CCC=O)N1Cc2cc(N3CCNCC3)ccc2CO1
InChIInChI=1S/C17H25N3O2/c1-14(3-2-10-21)20-12-16-11-17(5-4-15(16)13-22-20)19-8-6-18-7-9-19/h4-5,10-11,14,18H,2-3,6-9,12-13H2,1H3
InChIKeyRHONCNCFRIBTDO-UHFFFAOYSA-N
XLogP1.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(6-hydroxy-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
CID 178139922
N,N-dimethyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 134580150
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde
CID 169161584
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 28707370
N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
N-methyl-5-oxo-2-(1-oxo-6-piperazin-1-ylphthalazin-2-yl)pentanamide
CID 174243580
1-[2-(methoxymethyl)-2,3-dihydro-1-benzofuran-5-yl]piperazine
CID 20785291
5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one
CID 69363809
1-ethyl-5-piperazin-1-yl-3H-indol-2-one
CID 117099892
1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
4-(3-piperazin-1-ylphenyl)but-3-enal
CID 170482633

Frequently Asked Questions

What is the IUPAC name of 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
The IUPAC name of 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal (CID 177194614) is 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal.
What is the SMILES notation for 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
The canonical SMILES for 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal is CC(CCC=O)N1Cc2cc(N3CCNCC3)ccc2CO1.
What is the InChIKey of 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
The InChIKey is RHONCNCFRIBTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14(3-2-10-21)20-12-16-11-17(5-4-15(16)13-22-20)19-8-6-18-7-9-19/h4-5,10-11,14,18H,2-3,6-9,12-13H2,1H3.
What are the key properties of 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal?
4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal has a molecular weight of 303.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal is sourced from PubChem (CID 177194614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).