4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine

C18H28N4O3 — CID 170863085

IUPAC4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
SMILESCN1CCN(CCCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H28N4O3/c1-19-7-9-20(10-8-19)6-2-3-16-4-5-17(18(15-16)22(23)24)21-11-13-25-14-12-21/h4-5,15H,2-3,6-14H2,1H3
InChIKeyUCQIRNISDCWGDJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.61
Rot. Bonds6

About 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine

4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine (PubChem CID 170863085) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
PubChem CID170863085
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
SMILESCN1CCN(CCCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H28N4O3/c1-19-7-9-20(10-8-19)6-2-3-16-4-5-17(18(15-16)22(23)24)21-11-13-25-14-12-21/h4-5,15H,2-3,6-14H2,1H3
InChIKeyUCQIRNISDCWGDJ-UHFFFAOYSA-N
XLogP1.61
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674380
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
4-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]morpholine
CID 170869835
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372
3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674371
4-[3-(1-ethyl-2,3-dihydroindol-5-yl)propyl]morpholine
CID 170870656
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910
2-[(4-methylpiperazin-1-yl)methyl]-4-(3-morpholin-4-ylpropyl)phenol
CID 170870620

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine?
The IUPAC name of 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine (CID 170863085) is 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine is CN1CCN(CCCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine?
The InChIKey is UCQIRNISDCWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-19-7-9-20(10-8-19)6-2-3-16-4-5-17(18(15-16)22(23)24)21-11-13-25-14-12-21/h4-5,15H,2-3,6-14H2,1H3.
What are the key properties of 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine?
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine has a molecular weight of 348.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine is sourced from PubChem (CID 170863085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).