[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone

C24H29N3O4 — CID 47087227

IUPAC[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCC(CCN3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H29N3O4/c28-24(20-4-2-1-3-5-20)21-6-7-22(23(18-21)27(29)30)26-12-9-19(10-13-26)8-11-25-14-16-31-17-15-25/h1-7,18-19H,8-17H2
InChIKeyGWAAMPYAKJSJMW-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.76
Rot. Bonds7

About [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 47087227) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID47087227
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCC(CCN3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H29N3O4/c28-24(20-4-2-1-3-5-20)21-6-7-22(23(18-21)27(29)30)26-12-9-19(10-13-26)8-11-25-14-16-31-17-15-25/h1-7,18-19H,8-17H2
InChIKeyGWAAMPYAKJSJMW-UHFFFAOYSA-N
XLogP3.76
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.76
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-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910
N-benzhydrylidene-4-morpholin-4-yl-3-nitrobenzamide
CID 4277714
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060849

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 47087227) is [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(N2CCC(CCN3CCOCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is GWAAMPYAKJSJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-24(20-4-2-1-3-5-20)21-6-7-22(23(18-21)27(29)30)26-12-9-19(10-13-26)8-11-25-14-16-31-17-15-25/h1-7,18-19H,8-17H2.
What are the key properties of [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 423.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 47087227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).