N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide

C22H19ClN2O5 — CID 27665732

IUPACN-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O5/c1-24(14-15-6-4-3-5-7-15)22(26)16-8-10-20(21(12-16)29-2)30-19-11-9-17(23)13-18(19)25(27)28/h3-13H,14H2,1-2H3
InChIKeyZTWKEOVOIXACMP-UHFFFAOYSA-N
MW426.86 g/mol
LogP5.32
Rot. Bonds7

About N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide

N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide (PubChem CID 27665732) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
PubChem CID27665732
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC NameN-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O5/c1-24(14-15-6-4-3-5-7-15)22(26)16-8-10-20(21(12-16)29-2)30-19-11-9-17(23)13-18(19)25(27)28/h3-13H,14H2,1-2H3
InChIKeyZTWKEOVOIXACMP-UHFFFAOYSA-N
XLogP5.32
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.86
LogP ≤ 55.32
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

4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate
CID 41048335
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide?
The IUPAC name of N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide (CID 27665732) is N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)Cc2ccccc2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide?
The InChIKey is ZTWKEOVOIXACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-24(14-15-6-4-3-5-7-15)22(26)16-8-10-20(21(12-16)29-2)30-19-11-9-17(23)13-18(19)25(27)28/h3-13H,14H2,1-2H3.
What are the key properties of N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide?
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide has a molecular weight of 426.86 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 27665732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).