(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide

C18H21N3O4 — CID 2656706

IUPAC(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
SMILESCOc1cccc(CN(C)[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H21N3O4/c1-13(20(2)12-14-6-4-9-17(10-14)25-3)18(22)19-15-7-5-8-16(11-15)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyBOCYPYZRBDDYLZ-ZDUSSCGKSA-N
MW343.38 g/mol
LogP3.06
Rot. Bonds7

About (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide

(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide (PubChem CID 2656706) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
PubChem CID2656706
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
SMILESCOc1cccc(CN(C)[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H21N3O4/c1-13(20(2)12-14-6-4-9-17(10-14)25-3)18(22)19-15-7-5-8-16(11-15)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyBOCYPYZRBDDYLZ-ZDUSSCGKSA-N
XLogP3.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.06
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

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
CID 4880577
4-[[(2S)-2-[(3-methoxyphenyl)methyl-methylamino]propanoyl]amino]benzamide
CID 8514410
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
(2S)-2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxyphenyl)propanamide
CID 9039901
(2R)-2-[(3-methoxyphenyl)methyl-methylamino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356827
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
CID 94150048
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 86984191
(2R)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(3-methylphenyl)propanamide
CID 25482866
(2R)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)propanamide
CID 8760980
(2R)-N-(3-methoxyphenyl)-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]propanamide
CID 9167652
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55628443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide (CID 2656706) is (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide is COc1cccc(CN(C)[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
The InChIKey is BOCYPYZRBDDYLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13(20(2)12-14-6-4-9-17(10-14)25-3)18(22)19-15-7-5-8-16(11-15)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide?
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide has a molecular weight of 343.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 2656706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).