N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide

C18H20ClN3O5 — CID 119524853

IUPACN-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)CN)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O5/c1-18(2,10-20)21-17(23)11-4-6-15(16(8-11)26-3)27-14-7-5-12(19)9-13(14)22(24)25/h4-9H,10,20H2,1-3H3,(H,21,23)
InChIKeyYTEAPBSJJJYVHJ-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.52
Rot. Bonds7

About N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide

N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide (PubChem CID 119524853) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
PubChem CID119524853
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)CN)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O5/c1-18(2,10-20)21-17(23)11-4-6-15(16(8-11)26-3)27-14-7-5-12(19)9-13(14)22(24)25/h4-9H,10,20H2,1-3H3,(H,21,23)
InChIKeyYTEAPBSJJJYVHJ-UHFFFAOYSA-N
XLogP3.52
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
4-(4-chloro-2-nitrophenoxy)-N-(2,4-difluorophenyl)-3-methoxybenzamide
CID 26681382
methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate
CID 24659284
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
CID 97062743
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
CID 55474791

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide (CID 119524853) is N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide is COc1cc(C(=O)NC(C)(C)CN)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide?
The InChIKey is YTEAPBSJJJYVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-18(2,10-20)21-17(23)11-4-6-15(16(8-11)26-3)27-14-7-5-12(19)9-13(14)22(24)25/h4-9H,10,20H2,1-3H3,(H,21,23).
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide?
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide has a molecular weight of 393.83 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide is sourced from PubChem (CID 119524853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).