N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide

C18H20N2O5 — CID 94048963

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-11-9-14(5-7-15(11)20(22)23)18(21)19-12(2)13-6-8-16(24-3)17(10-13)25-4/h5-10,12H,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyYZKXARIQVHCERQ-LBPRGKRZSA-N
MW344.37 g/mol
LogP3.41
Rot. Bonds6

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 94048963) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID94048963
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-11-9-14(5-7-15(11)20(22)23)18(21)19-12(2)13-6-8-16(24-3)17(10-13)25-4/h5-10,12H,1-4H3,(H,19,21)/t12-/m0/s1
InChIKeyYZKXARIQVHCERQ-LBPRGKRZSA-N
XLogP3.41
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.41
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-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620
4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
CID 7733620
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653893
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide (CID 94048963) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide is COc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is YZKXARIQVHCERQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-9-14(5-7-15(11)20(22)23)18(21)19-12(2)13-6-8-16(24-3)17(10-13)25-4/h5-10,12H,1-4H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 344.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 94048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).