N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide

C22H27N3O3 — CID 14553632

IUPACN-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide
SMILESCN(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-23(22(26)20-7-3-2-4-8-20)13-10-18-11-14-24(15-12-18)17-19-6-5-9-21(16-19)25(27)28/h2-9,16,18H,10-15,17H2,1H3
InChIKeyRZIQUKBPWNZKTF-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.97
Rot. Bonds7

About N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide

N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide (PubChem CID 14553632) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide
PubChem CID14553632
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide
SMILESCN(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-23(22(26)20-7-3-2-4-8-20)13-10-18-11-14-24(15-12-18)17-19-6-5-9-21(16-19)25(27)28/h2-9,16,18H,10-15,17H2,1H3
InChIKeyRZIQUKBPWNZKTF-UHFFFAOYSA-N
XLogP3.97
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide?
The IUPAC name of N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide (CID 14553632) is N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide.
What is the SMILES notation for N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide?
The canonical SMILES for N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide is CN(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)C(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide?
The InChIKey is RZIQUKBPWNZKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-23(22(26)20-7-3-2-4-8-20)13-10-18-11-14-24(15-12-18)17-19-6-5-9-21(16-19)25(27)28/h2-9,16,18H,10-15,17H2,1H3.
What are the key properties of N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide?
N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide has a molecular weight of 381.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]benzamide is sourced from PubChem (CID 14553632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).