N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide

C17H17ClN2O5 — CID 51268613

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C17H17ClN2O5/c1-19(10-12-8-13(20(22)23)5-6-14(12)18)17(21)11-4-7-15(24-2)16(9-11)25-3/h4-9H,10H2,1-3H3
InChIKeyNEEKBPSHMRSMJJ-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.54
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide

N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide (PubChem CID 51268613) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
PubChem CID51268613
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C17H17ClN2O5/c1-19(10-12-8-13(20(22)23)5-6-14(12)18)17(21)11-4-7-15(24-2)16(9-11)25-3/h4-9H,10H2,1-3H3
InChIKeyNEEKBPSHMRSMJJ-UHFFFAOYSA-N
XLogP3.54
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.54
H-Bond Donors ≤ 50
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-[(2-chloro-5-nitrophenyl)methyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 51268621
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
N-[(2-chlorophenyl)methyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 112790335
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide (CID 51268613) is N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1OC.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide?
The InChIKey is NEEKBPSHMRSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-19(10-12-8-13(20(22)23)5-6-14(12)18)17(21)11-4-7-15(24-2)16(9-11)25-3/h4-9H,10H2,1-3H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide?
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide has a molecular weight of 364.79 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 51268613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).