N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide

C22H27N3O3 — CID 42856586

IUPACN-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide
SMILESCCc1ccc(N(C(C)=O)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-18-8-10-20(11-9-18)24(17(2)26)21-12-14-23(15-13-21)16-19-6-4-5-7-22(19)25(27)28/h4-11,21H,3,12-16H2,1-2H3
InChIKeyXCZVNVYAAXBILS-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.17
Rot. Bonds6

About N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide

N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 42856586) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID42856586
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide
SMILESCCc1ccc(N(C(C)=O)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-18-8-10-20(11-9-18)24(17(2)26)21-12-14-23(15-13-21)16-19-6-4-5-7-22(19)25(27)28/h4-11,21H,3,12-16H2,1-2H3
InChIKeyXCZVNVYAAXBILS-UHFFFAOYSA-N
XLogP4.17
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.17
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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Related Compounds

N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide
CID 46052039
N-(4-ethylphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 46054712
4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46158972
N-(4-ethylphenyl)-N-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]butanamide
CID 46054963
N-(4-ethylphenyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetamide
CID 46054717
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-ethylphenyl)acetamide
CID 46054716
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
N-methyl-2-(2-nitrophenyl)-N-(1-propylpiperidin-4-yl)acetamide
CID 60558571

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide (CID 42856586) is N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide is CCc1ccc(N(C(C)=O)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is XCZVNVYAAXBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-18-8-10-20(11-9-18)24(17(2)26)21-12-14-23(15-13-21)16-19-6-4-5-7-22(19)25(27)28/h4-11,21H,3,12-16H2,1-2H3.
What are the key properties of N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide?
N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 42856586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).