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

C14H19IN2O4 — CID 60793265

IUPACN-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCCC(C)N(CCOC)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H19IN2O4/c1-4-10(2)16(7-8-21-3)14(18)12-9-11(17(19)20)5-6-13(12)15/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZOCKPHRLPKSKFJ-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.09
Rot. Bonds7

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

N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide (PubChem CID 60793265) has the molecular formula C14H19IN2O4 and a molecular weight of 406.22 g/mol. Its IUPAC name is N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
PubChem CID60793265
Molecular FormulaC14H19IN2O4
Molecular Weight406.22 g/mol
Exact Mass406.04
IUPAC NameN-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCCC(C)N(CCOC)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H19IN2O4/c1-4-10(2)16(7-8-21-3)14(18)12-9-11(17(19)20)5-6-13(12)15/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZOCKPHRLPKSKFJ-UHFFFAOYSA-N
XLogP3.09
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 60794842
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 82778505
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
The IUPAC name of N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide (CID 60793265) is N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide is CCC(C)N(CCOC)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
The InChIKey is ZOCKPHRLPKSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O4/c1-4-10(2)16(7-8-21-3)14(18)12-9-11(17(19)20)5-6-13(12)15/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide has a molecular weight of 406.22 g/mol, XLogP of 3.09, 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-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 60793265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).