N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide

C14H19ClN2O4 — CID 60794842

IUPACN-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
SMILESCCC(C)N(CCOC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-4-10(2)16(7-8-21-3)14(18)12-9-11(15)5-6-13(12)17(19)20/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyPCTHNWJWKHGXFI-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.14
Rot. Bonds7

About N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide

N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide (PubChem CID 60794842) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
PubChem CID60794842
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC NameN-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
SMILESCCC(C)N(CCOC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-4-10(2)16(7-8-21-3)14(18)12-9-11(15)5-6-13(12)17(19)20/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyPCTHNWJWKHGXFI-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-ethyl-2-nitrobenzamide
CID 43274565
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 82778505
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 60793265
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
CID 61051050
2-amino-5-chloro-N-(2-methoxyethyl)-N-pentan-3-ylbenzamide
CID 61108278
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 103804720
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide?
The IUPAC name of N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide (CID 60794842) is N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide is CCC(C)N(CCOC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide?
The InChIKey is PCTHNWJWKHGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-10(2)16(7-8-21-3)14(18)12-9-11(15)5-6-13(12)17(19)20/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide?
N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-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-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide is sourced from PubChem (CID 60794842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).