4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate

C29H32N2O5 — CID 10299954

IUPAC4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N2O5/c32-29(25-13-15-26(16-14-25)31(33)34)35-22-8-7-19-30-20-17-27(18-21-30)36-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27-28H,7-8,17-22H2
InChIKeyQWCNWPIATXKXKM-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.80
Rot. Bonds11

About 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate

4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate (PubChem CID 10299954) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate
PubChem CID10299954
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N2O5/c32-29(25-13-15-26(16-14-25)31(33)34)35-22-8-7-19-30-20-17-27(18-21-30)36-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27-28H,7-8,17-22H2
InChIKeyQWCNWPIATXKXKM-UHFFFAOYSA-N
XLogP5.80
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Azabicyclo[2.2.2]oct-3-yl 4-nitrobenzoate
CID 2802709
2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride
CID 12718038
4-[4-(Benzyloxy)piperidino]butyl-4-nitrobenzoate
CID 10112356
(4-nitrophenyl)methyl N-allyl-N-[1-[[(3S,4S)-1-benzoyl-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate
CID 490019
3-Benzoyloxy-1-[2-(4-nitro-phenyl)-2-oxo-ethyl]-1-azonia-bicyclo[2.2.2]octane
CID 16682243
1-(4-Nitrophenyl)piperidin-4-yl benzoate
CID 3761034
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-nitro-phenyl)-ethyl ester
CID 44279097
3-[3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 141736885
(2-Oxo-1,2-diphenylethyl) 4-nitrobenzoate
CID 14320027
4-Nitrobenzyl 4-nitrobenzoate
CID 1812002
1-(4-Nitrophenyl)-4-piperidinyl 4-methylbenzenecarboxylate
CID 3599033
[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 44570618

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate (CID 10299954) is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate is O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate?
The InChIKey is QWCNWPIATXKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c32-29(25-13-15-26(16-14-25)31(33)34)35-22-8-7-19-30-20-17-27(18-21-30)36-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27-28H,7-8,17-22H2.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate?
4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate has a molecular weight of 488.58 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-nitrobenzoate is sourced from PubChem (CID 10299954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).