N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

C19H20ClN3O5 — CID 55934755

IUPACN-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O5/c1-13(21-18(24)14-5-3-7-16(11-14)23(26)27)19(25)22(2)9-10-28-17-8-4-6-15(20)12-17/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyYIBGQYBSDOJSJU-ZDUSSCGKSA-N
MW405.84 g/mol
LogP2.90
Rot. Bonds8

About N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 55934755) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID55934755
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC NameN-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O5/c1-13(21-18(24)14-5-3-7-16(11-14)23(26)27)19(25)22(2)9-10-28-17-8-4-6-15(20)12-17/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyYIBGQYBSDOJSJU-ZDUSSCGKSA-N
XLogP2.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.90
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-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
3-chloro-N-[2-(3-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 55110390
(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N,4-dimethylpentanamide
CID 61165412
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51166057
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51185313
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726
(3S)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310727
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 33321730

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 55934755) is N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CCOc1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is YIBGQYBSDOJSJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-13(21-18(24)14-5-3-7-16(11-14)23(26)27)19(25)22(2)9-10-28-17-8-4-6-15(20)12-17/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 405.84 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55934755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).