N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide

C19H26N2O4 — CID 155248258

IUPACN-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide
SMILESO=C(C[N+](=O)[O-])c1ccc(CCNC(=O)C2CCCCCCC2)cc1
InChIInChI=1S/C19H26N2O4/c22-18(14-21(24)25)16-10-8-15(9-11-16)12-13-20-19(23)17-6-4-2-1-3-5-7-17/h8-11,17H,1-7,12-14H2,(H,20,23)
InChIKeyIZXPBPNNBPCXOV-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.17
Rot. Bonds7

About N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide

N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide (PubChem CID 155248258) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide
PubChem CID155248258
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC NameN-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide
SMILESO=C(C[N+](=O)[O-])c1ccc(CCNC(=O)C2CCCCCCC2)cc1
InChIInChI=1S/C19H26N2O4/c22-18(14-21(24)25)16-10-8-15(9-11-16)12-13-20-19(23)17-6-4-2-1-3-5-7-17/h8-11,17H,1-7,12-14H2,(H,20,23)
InChIKeyIZXPBPNNBPCXOV-UHFFFAOYSA-N
XLogP3.17
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-[2-(4-hydroxyphenyl)ethyl]cyclooctanecarboxamide
CID 65023099
N-[2-(4-aminophenyl)ethyl]cyclohexanecarboxamide;hydrochloride
CID 119260663
4-[2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid
CID 119168864
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
(3R)-N-[2-(4-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 81140879
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
4-[2-(piperidine-4-carbonylamino)ethyl]benzoic acid
CID 61161224
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide?
The IUPAC name of N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide (CID 155248258) is N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide?
The canonical SMILES for N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide is O=C(C[N+](=O)[O-])c1ccc(CCNC(=O)C2CCCCCCC2)cc1.
What is the InChIKey of N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide?
The InChIKey is IZXPBPNNBPCXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-18(14-21(24)25)16-10-8-15(9-11-16)12-13-20-19(23)17-6-4-2-1-3-5-7-17/h8-11,17H,1-7,12-14H2,(H,20,23).
What are the key properties of N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide?
N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-nitroacetyl)phenyl]ethyl]cyclooctanecarboxamide is sourced from PubChem (CID 155248258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).