N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C23H28N4O4 — CID 34332556

IUPACN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1)C(C)=O
InChIInChI=1S/C23H28N4O4/c1-3-25(17(2)28)16-18-7-6-8-20(15-18)24-23(29)19-11-13-26(14-12-19)21-9-4-5-10-22(21)27(30)31/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,24,29)
InChIKeyLENJRANXXCEEDW-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.82
Rot. Bonds7

About N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 34332556) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID34332556
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1)C(C)=O
InChIInChI=1S/C23H28N4O4/c1-3-25(17(2)28)16-18-7-6-8-20(15-18)24-23(29)19-11-13-26(14-12-19)21-9-4-5-10-22(21)27(30)31/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,24,29)
InChIKeyLENJRANXXCEEDW-UHFFFAOYSA-N
XLogP3.82
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55687537
N-(4-carbamoylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431636
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 38809396
N-(4-iodophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 17494985
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 39280111
N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
N'-ethyl-N'-(4-methylphenyl)-1-(2-nitrophenyl)piperidine-4-carbohydrazide
CID 9182641
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
N-(3-morpholin-4-ylsulfonylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26249655
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-anilino-3-nitrobenzamide
CID 38809102

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 34332556) is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CCN(Cc1cccc(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1)C(C)=O.
What is the InChIKey of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is LENJRANXXCEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-25(17(2)28)16-18-7-6-8-20(15-18)24-23(29)19-11-13-26(14-12-19)21-9-4-5-10-22(21)27(30)31/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,24,29).
What are the key properties of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 34332556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).