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

C24H31N3O3 — CID 46052039

IUPACN-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide
SMILESCCc1ccc(N(C(=O)C(C)C)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-4-19-9-11-21(12-10-19)26(24(28)18(2)3)22-13-15-25(16-14-22)17-20-7-5-6-8-23(20)27(29)30/h5-12,18,22H,4,13-17H2,1-3H3
InChIKeyACIFNFNFUPHVHK-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.81
Rot. Bonds7

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

N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide (PubChem CID 46052039) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide
PubChem CID46052039
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide
SMILESCCc1ccc(N(C(=O)C(C)C)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-4-19-9-11-21(12-10-19)26(24(28)18(2)3)22-13-15-25(16-14-22)17-20-7-5-6-8-23(20)27(29)30/h5-12,18,22H,4,13-17H2,1-3H3
InChIKeyACIFNFNFUPHVHK-UHFFFAOYSA-N
XLogP4.81
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.81
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)-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 42856586
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
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
N-(4-ethylphenyl)-N-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42858416
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
N-(3-methoxyphenyl)-2-methyl-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]propanamide
CID 42856599
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
N-cyclopropyl-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]propanamide
CID 43043050
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide (CID 46052039) is N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide is CCc1ccc(N(C(=O)C(C)C)C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is ACIFNFNFUPHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-19-9-11-21(12-10-19)26(24(28)18(2)3)22-13-15-25(16-14-22)17-20-7-5-6-8-23(20)27(29)30/h5-12,18,22H,4,13-17H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide?
N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 409.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 46052039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).