N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide

C19H22N2O5 — CID 55653730

IUPACN-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(C)C
InChIInChI=1S/C19H22N2O5/c1-12(2)26-17-9-8-14(11-18(17)25-4)13(3)20-19(22)15-6-5-7-16(10-15)21(23)24/h5-13H,1-4H3,(H,20,22)
InChIKeyBJIJEMFITWUQQK-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.88
Rot. Bonds7

About N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide

N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 55653730) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID55653730
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(C)C
InChIInChI=1S/C19H22N2O5/c1-12(2)26-17-9-8-14(11-18(17)25-4)13(3)20-19(22)15-6-5-7-16(10-15)21(23)24/h5-13H,1-4H3,(H,20,22)
InChIKeyBJIJEMFITWUQQK-UHFFFAOYSA-N
XLogP3.88
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.88
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-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653893
4-(aminomethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]benzamide
CID 119288200
3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55876850
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide (CID 55653730) is N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide is COc1cc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(C)C.
What is the InChIKey of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is BJIJEMFITWUQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-12(2)26-17-9-8-14(11-18(17)25-4)13(3)20-19(22)15-6-5-7-16(10-15)21(23)24/h5-13H,1-4H3,(H,20,22).
What are the key properties of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 55653730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).