(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide

C17H18N2O4 — CID 894490

IUPAC(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12(14-5-7-15(8-6-14)19(21)22)17(20)18-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyQACFMIWOMMCOAL-LBPRGKRZSA-N
MW314.34 g/mol
LogP3.02
Rot. Bonds6

About (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide

(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide (PubChem CID 894490) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
PubChem CID894490
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12(14-5-7-15(8-6-14)19(21)22)17(20)18-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyQACFMIWOMMCOAL-LBPRGKRZSA-N
XLogP3.02
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 966357
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309061
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 2943822
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide (CID 894490) is (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide is COc1ccc(CNC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
The InChIKey is QACFMIWOMMCOAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(14-5-7-15(8-6-14)19(21)22)17(20)18-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide has a molecular weight of 314.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide is sourced from PubChem (CID 894490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).