N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide

C14H19ClN2O4 — CID 82778505

IUPACN-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
SMILESCCC(C)N(CCOC)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-4-10(2)16(7-8-21-3)14(18)11-5-6-13(17(19)20)12(15)9-11/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyUFDZAPVWQQEHBA-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.14
Rot. Bonds7

About N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide

N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide (PubChem CID 82778505) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
PubChem CID82778505
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC NameN-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
SMILESCCC(C)N(CCOC)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-4-10(2)16(7-8-21-3)14(18)11-5-6-13(17(19)20)12(15)9-11/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyUFDZAPVWQQEHBA-UHFFFAOYSA-N
XLogP3.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 60794842
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
N-butan-2-yl-N-(2-methoxyethyl)-1H-indole-5-carboxamide
CID 63770200
3-bromo-N-butan-2-yl-N-(2-methoxyethyl)benzamide
CID 54946264
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
3-bromo-4-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 103841754
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
3-amino-N-butan-2-yl-N-(2-methoxyethyl)benzamide
CID 55001467
N-ethyl-3-hydroxy-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 102741640

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide?
The IUPAC name of N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide (CID 82778505) is N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide is CCC(C)N(CCOC)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide?
The InChIKey is UFDZAPVWQQEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-10(2)16(7-8-21-3)14(18)11-5-6-13(17(19)20)12(15)9-11/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide?
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide is sourced from PubChem (CID 82778505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).