N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide

C18H19ClN2O6 — CID 71901006

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C18H19ClN2O6/c1-20(10-11-7-12(21(23)24)5-6-14(11)19)18(22)13-8-16(26-3)17(27-4)9-15(13)25-2/h5-9H,10H2,1-4H3
InChIKeyGTDAQCVKHOWMKK-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.55
Rot. Bonds7

About N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide

N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide (PubChem CID 71901006) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
PubChem CID71901006
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(OC)c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C18H19ClN2O6/c1-20(10-11-7-12(21(23)24)5-6-14(11)19)18(22)13-8-16(26-3)17(27-4)9-15(13)25-2/h5-9H,10H2,1-4H3
InChIKeyGTDAQCVKHOWMKK-UHFFFAOYSA-N
XLogP3.55
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.55
H-Bond Donors ≤ 50
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-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[(2-chloro-5-nitrophenyl)methyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 51268621
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7936274
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 33163705
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-methoxyethoxy)-N-methylpyridine-3-carboxamide
CID 47069912
N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide
CID 16962037
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide (CID 71901006) is N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide is COc1cc(OC)c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide?
The InChIKey is GTDAQCVKHOWMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c1-20(10-11-7-12(21(23)24)5-6-14(11)19)18(22)13-8-16(26-3)17(27-4)9-15(13)25-2/h5-9H,10H2,1-4H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide?
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 394.81 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 71901006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).