N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide

C21H26N2O5 — CID 46657865

IUPACN-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2ccccc2[N+](=O)[O-])cc1OCCC
InChIInChI=1S/C21H26N2O5/c1-4-12-27-19-11-10-16(14-20(19)28-13-5-2)15(3)22-21(24)17-8-6-7-9-18(17)23(25)26/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyBUFMADQDYREQAS-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.66
Rot. Bonds10

About N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide

N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide (PubChem CID 46657865) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
PubChem CID46657865
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2ccccc2[N+](=O)[O-])cc1OCCC
InChIInChI=1S/C21H26N2O5/c1-4-12-27-19-11-10-16(14-20(19)28-13-5-2)15(3)22-21(24)17-8-6-7-9-18(17)23(25)26/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyBUFMADQDYREQAS-UHFFFAOYSA-N
XLogP4.66
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.66
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

4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
CID 43017364
2-nitro-N-(2-nitro-4,5-dipropoxyphenyl)benzamide
CID 55460788
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
CID 55785975
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
5-bromo-N'-(2-nitrobenzoyl)-2-propoxybenzohydrazide
CID 17351738
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide
CID 55913967
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
CID 7291212
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440
N-[3-[1-(3,4-dipropoxyphenyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 46807320
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
CID 95906208

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide (CID 46657865) is N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide is CCCOc1ccc(C(C)NC(=O)c2ccccc2[N+](=O)[O-])cc1OCCC.
What is the InChIKey of N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide?
The InChIKey is BUFMADQDYREQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-12-27-19-11-10-16(14-20(19)28-13-5-2)15(3)22-21(24)17-8-6-7-9-18(17)23(25)26/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide?
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide has a molecular weight of 386.45 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 46657865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).