N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide

C18H21N3O4 — CID 9263243

IUPACN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-11-5-8-17(25-4)14(9-11)12(2)20-18(22)13-6-7-15(19-3)16(10-13)21(23)24/h5-10,12,19H,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyVVSUYWDXKXLETF-LBPRGKRZSA-N
MW343.38 g/mol
LogP3.44
Rot. Bonds6

About N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide

N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 9263243) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID9263243
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-11-5-8-17(25-4)14(9-11)12(2)20-18(22)13-6-7-15(19-3)16(10-13)21(23)24/h5-10,12,19H,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyVVSUYWDXKXLETF-LBPRGKRZSA-N
XLogP3.44
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9150181
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349
methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9262366
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
CID 9478299
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9262557
3,5-difluoro-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262765

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide (CID 9263243) is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2OC)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is VVSUYWDXKXLETF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-5-8-17(25-4)14(9-11)12(2)20-18(22)13-6-7-15(19-3)16(10-13)21(23)24/h5-10,12,19H,1-4H3,(H,20,22)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 343.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 9263243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).