N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide

C19H22ClN3O5 — CID 55446668

IUPACN-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22ClN3O5/c1-4-22(11-13-5-8-17(27-2)18(9-13)28-3)12-19(24)21-14-6-7-15(20)16(10-14)23(25)26/h5-10H,4,11-12H2,1-3H3,(H,21,24)
InChIKeyOMJKQLGWONBSHU-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.73
Rot. Bonds9

About N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide

N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide (PubChem CID 55446668) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
PubChem CID55446668
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22ClN3O5/c1-4-22(11-13-5-8-17(27-2)18(9-13)28-3)12-19(24)21-14-6-7-15(20)16(10-14)23(25)26/h5-10H,4,11-12H2,1-3H3,(H,21,24)
InChIKeyOMJKQLGWONBSHU-UHFFFAOYSA-N
XLogP3.73
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 39778498
2-(diethylamino)-N-(3,4-dimethoxyphenyl)acetamide
CID 11521836
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16962761
N-(3-chloro-4-cyanophenyl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
CID 9349330
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 32661950
N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17245199
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18229693
N-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620402
N-(2,6-dichloro-3-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620409
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate
CID 16608706
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide (CID 55446668) is N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide is CCN(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide?
The InChIKey is OMJKQLGWONBSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-4-22(11-13-5-8-17(27-2)18(9-13)28-3)12-19(24)21-14-6-7-15(20)16(10-14)23(25)26/h5-10H,4,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide has a molecular weight of 407.85 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide is sourced from PubChem (CID 55446668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).