4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine

C16H24N4O3 — CID 69322898

IUPAC4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
SMILESCN1CCN(Cc2cc(N3CCOCC3)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N4O3/c1-17-2-4-18(5-3-17)13-14-10-15(12-16(11-14)20(21)22)19-6-8-23-9-7-19/h10-12H,2-9,13H2,1H3
InChIKeyFUQAQKYHKZDKKR-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.18
Rot. Bonds4

About 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine

4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine (PubChem CID 69322898) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
PubChem CID69322898
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
SMILESCN1CCN(Cc2cc(N3CCOCC3)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H24N4O3/c1-17-2-4-18(5-3-17)13-14-10-15(12-16(11-14)20(21)22)19-6-8-23-9-7-19/h10-12H,2-9,13H2,1H3
InChIKeyFUQAQKYHKZDKKR-UHFFFAOYSA-N
XLogP1.18
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.18
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

4-[3-(4-methylpiperazin-1-yl)-5-nitrophenyl]morpholine
CID 69324522
4-[3-(cyclopropyloxymethyl)-5-nitrophenyl]morpholine
CID 177331560
3-morpholin-4-yl-5-nitrobenzoic acid
CID 59817793
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
(3R)-1-(3-morpholin-4-yl-5-nitrophenyl)pyrrolidin-3-ol
CID 69320000
4-(6-nitro-3-bicyclo[3.1.1]hepta-1,3,5-trienyl)morpholine
CID 173213959
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine
CID 59587987
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride
CID 174636628

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine?
The IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine (CID 69322898) is 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine.
What is the SMILES notation for 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine?
The canonical SMILES for 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine is CN1CCN(Cc2cc(N3CCOCC3)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine?
The InChIKey is FUQAQKYHKZDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-17-2-4-18(5-3-17)13-14-10-15(12-16(11-14)20(21)22)19-6-8-23-9-7-19/h10-12H,2-9,13H2,1H3.
What are the key properties of 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine?
4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine has a molecular weight of 320.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine is sourced from PubChem (CID 69322898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).