4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide

C16H16ClN3O4 — CID 41283301

IUPAC4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-19(9-11-7-12(17)4-6-15(11)24-2)16(21)10-3-5-13(18)14(8-10)20(22)23/h3-8H,9,18H2,1-2H3
InChIKeyOQJZQKRXDHETMQ-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.11
Rot. Bonds5

About 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide

4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide (PubChem CID 41283301) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
PubChem CID41283301
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O4/c1-19(9-11-7-12(17)4-6-15(11)24-2)16(21)10-3-5-13(18)14(8-10)20(22)23/h3-8H,9,18H2,1-2H3
InChIKeyOQJZQKRXDHETMQ-UHFFFAOYSA-N
XLogP3.11
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 33163839
4-amino-N-[(2,4-difluorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 38220259
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 33163705
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide (CID 41283301) is 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide is COc1ccc(Cl)cc1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is OQJZQKRXDHETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-19(9-11-7-12(17)4-6-15(11)24-2)16(21)10-3-5-13(18)14(8-10)20(22)23/h3-8H,9,18H2,1-2H3.
What are the key properties of 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide?
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 349.77 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 41283301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).