hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde

C17H28N4O3 — CID 169161584

IUPAChydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde
SMILESCC(CCC=O)NCc1cc(N2CCNCC2)ccc1C=O.NO
InChIInChI=1S/C17H25N3O2.H3NO/c1-14(3-2-10-21)19-12-16-11-17(5-4-15(16)13-22)20-8-6-18-7-9-20;1-2/h4-5,10-11,13-14,18-19H,2-3,6-9,12H2,1H3;2H,1H2
InChIKeyFPHVQUIQLRIFSS-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.70
Rot. Bonds8

About hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde

hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde (PubChem CID 169161584) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde.

Molecular Properties

Compound Namehydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde
PubChem CID169161584
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Namehydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde
SMILESCC(CCC=O)NCc1cc(N2CCNCC2)ccc1C=O.NO
InChIInChI=1S/C17H25N3O2.H3NO/c1-14(3-2-10-21)19-12-16-11-17(5-4-15(16)13-22)20-8-6-18-7-9-20;1-2/h4-5,10-11,13-14,18-19H,2-3,6-9,12H2,1H3;2H,1H2
InChIKeyFPHVQUIQLRIFSS-UHFFFAOYSA-N
XLogP0.70
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-formylpentanamide;4-piperazin-1-ylphthalaldehyde
CID 163267553
4-(6-piperazin-1-yl-1,4-dihydro-2,3-benzoxazin-3-yl)pentanal
CID 177194614
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
N-methyl-5-oxo-2-(1-oxo-6-piperazin-1-ylphthalazin-2-yl)pentanamide
CID 174243580
(2-methyl-5-piperazin-1-ylphenyl)methanol
CID 84779190
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 112626083
4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid
CID 171511071
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-(4-oxopiperidin-1-yl)benzamide
CID 167151611
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 170980066

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde?
The IUPAC name of hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde (CID 169161584) is hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde.
What is the SMILES notation for hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde?
The canonical SMILES for hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde is CC(CCC=O)NCc1cc(N2CCNCC2)ccc1C=O.NO.
What is the InChIKey of hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde?
The InChIKey is FPHVQUIQLRIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.H3NO/c1-14(3-2-10-21)19-12-16-11-17(5-4-15(16)13-22)20-8-6-18-7-9-20;1-2/h4-5,10-11,13-14,18-19H,2-3,6-9,12H2,1H3;2H,1H2.
What are the key properties of hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde?
hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde has a molecular weight of 336.44 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;2-[(5-oxopentan-2-ylamino)methyl]-4-piperazin-1-ylbenzaldehyde is sourced from PubChem (CID 169161584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).