(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

C18H20ClN3O4 — CID 2657422

IUPAC(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12(21(2)11-13-4-6-14(19)7-5-13)18(23)20-16-10-15(22(24)25)8-9-17(16)26-3/h4-10,12H,11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyMSTVVTGEDPYYTM-LBPRGKRZSA-N
MW377.83 g/mol
LogP3.72
Rot. Bonds7

About (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2657422) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2657422
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12(21(2)11-13-4-6-14(19)7-5-13)18(23)20-16-10-15(22(24)25)8-9-17(16)26-3/h4-10,12H,11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyMSTVVTGEDPYYTM-LBPRGKRZSA-N
XLogP3.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.72
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

(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55628443
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8915659
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8024150
N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55558194
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2657422) is (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is MSTVVTGEDPYYTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12(21(2)11-13-4-6-14(19)7-5-13)18(23)20-16-10-15(22(24)25)8-9-17(16)26-3/h4-10,12H,11H2,1-3H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 377.83 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2657422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).