4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine

C15H23N4O3+ — CID 7279316

IUPAC4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC[NH2+]1
InChIInChI=1S/C15H22N4O3/c1-12-11-18(5-4-16-12)13-2-3-14(19(20)21)15(10-13)17-6-8-22-9-7-17/h2-3,10,12,16H,4-9,11H2,1H3/p+1/t12-/m0/s1
InChIKeyKXFXSEAONYTOJI-LBPRGKRZSA-O
MW307.37 g/mol
LogP0.20
Rot. Bonds3

About 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine

4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine (PubChem CID 7279316) has the molecular formula C15H23N4O3+ and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine
PubChem CID7279316
Molecular FormulaC15H23N4O3+
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC[NH2+]1
InChIInChI=1S/C15H22N4O3/c1-12-11-18(5-4-16-12)13-2-3-14(19(20)21)15(10-13)17-6-8-22-9-7-17/h2-3,10,12,16H,4-9,11H2,1H3/p+1/t12-/m0/s1
InChIKeyKXFXSEAONYTOJI-LBPRGKRZSA-O
XLogP0.20
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline
CID 7069040
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine?
The IUPAC name of 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine (CID 7279316) is 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine is C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC[NH2+]1.
What is the InChIKey of 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine?
The InChIKey is KXFXSEAONYTOJI-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H22N4O3/c1-12-11-18(5-4-16-12)13-2-3-14(19(20)21)15(10-13)17-6-8-22-9-7-17/h2-3,10,12,16H,4-9,11H2,1H3/p+1/t12-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine?
4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine has a molecular weight of 307.37 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine is sourced from PubChem (CID 7279316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).