4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide

C22H24N4O5 — CID 55785915

IUPAC4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C22H24N4O5/c1-4-11-31-20-8-6-16(13-21(20)30-3)15(2)24-22(27)17-5-7-18(19(12-17)26(28)29)25-10-9-23-14-25/h5-10,12-15H,4,11H2,1-3H3,(H,24,27)
InChIKeyUPOUXPOOHWLOGM-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.07
Rot. Bonds9

About 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide

4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 55785915) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID55785915
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C22H24N4O5/c1-4-11-31-20-8-6-16(13-21(20)30-3)15(2)24-22(27)17-5-7-18(19(12-17)26(28)29)25-10-9-23-14-25/h5-10,12-15H,4,11H2,1-3H3,(H,24,27)
InChIKeyUPOUXPOOHWLOGM-UHFFFAOYSA-N
XLogP4.07
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55877741
4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
CID 43017364
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119181722
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
CID 55785975
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-imidazol-1-ylbenzamide
CID 31533466
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide (CID 55785915) is 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide is CCCOc1ccc(C(C)NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is UPOUXPOOHWLOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-4-11-31-20-8-6-16(13-21(20)30-3)15(2)24-22(27)17-5-7-18(19(12-17)26(28)29)25-10-9-23-14-25/h5-10,12-15H,4,11H2,1-3H3,(H,24,27).
What are the key properties of 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide?
4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 424.46 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 55785915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).