N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide

C18H20ClN3O4 — CID 33163705

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H20ClN3O4/c1-20(2)16-7-6-14(22(24)25)10-15(16)18(23)21(3)11-12-9-13(19)5-8-17(12)26-4/h5-10H,11H2,1-4H3
InChIKeyFAUMERVSYIMNOO-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.60
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide (PubChem CID 33163705) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
PubChem CID33163705
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H20ClN3O4/c1-20(2)16-7-6-14(22(24)25)10-15(16)18(23)21(3)11-12-9-13(19)5-8-17(12)26-4/h5-10H,11H2,1-4H3
InChIKeyFAUMERVSYIMNOO-UHFFFAOYSA-N
XLogP3.60
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 55417784
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 27245257
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7936274
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 32762554

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide (CID 33163705) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide is COc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
The InChIKey is FAUMERVSYIMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-20(2)16-7-6-14(22(24)25)10-15(16)18(23)21(3)11-12-9-13(19)5-8-17(12)26-4/h5-10H,11H2,1-4H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide has a molecular weight of 377.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 33163705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).