[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone

C20H22N4O3 — CID 133399676

IUPAC[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c25-20(15-4-2-1-3-5-15)16-6-7-18(19(12-16)24(26)27)21-13-17-14-22-8-10-23(17)11-9-22/h1-7,12,17,21H,8-11,13-14H2
InChIKeyLZMWFQPUWKICDR-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.24
Rot. Bonds6

About [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone

[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone (PubChem CID 133399676) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
PubChem CID133399676
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c25-20(15-4-2-1-3-5-15)16-6-7-18(19(12-16)24(26)27)21-13-17-14-22-8-10-23(17)11-9-22/h1-7,12,17,21H,8-11,13-14H2
InChIKeyLZMWFQPUWKICDR-UHFFFAOYSA-N
XLogP2.24
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
CID 133399750
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
CID 133399830
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
methanesulfonamide;[4-(morpholin-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 174952672
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
CID 51943066
2-(4-benzoyl-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9184491
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 51961110
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 18208128

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone (CID 133399676) is [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(NCC2CN3CCN2CC3)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
The InChIKey is LZMWFQPUWKICDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-20(15-4-2-1-3-5-15)16-6-7-18(19(12-16)24(26)27)21-13-17-14-22-8-10-23(17)11-9-22/h1-7,12,17,21H,8-11,13-14H2.
What are the key properties of [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone?
[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone has a molecular weight of 366.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 133399676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).