N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide

C14H18IN3O3 — CID 43317557

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H18IN3O3/c1-2-17-7-3-4-11(17)9-16-14(19)12-8-10(18(20)21)5-6-13(12)15/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)
InChIKeyCCLSFTTWCHLYKW-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.41
Rot. Bonds5

About N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide (PubChem CID 43317557) has the molecular formula C14H18IN3O3 and a molecular weight of 403.22 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
PubChem CID43317557
Molecular FormulaC14H18IN3O3
Molecular Weight403.22 g/mol
Exact Mass403.04
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H18IN3O3/c1-2-17-7-3-4-11(17)9-16-14(19)12-8-10(18(20)21)5-6-13(12)15/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)
InChIKeyCCLSFTTWCHLYKW-UHFFFAOYSA-N
XLogP2.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide
CID 10667283
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide
CID 5120
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide (CID 43317557) is N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide is CCN1CCCC1CNC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide?
The InChIKey is CCLSFTTWCHLYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O3/c1-2-17-7-3-4-11(17)9-16-14(19)12-8-10(18(20)21)5-6-13(12)15/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide has a molecular weight of 403.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 43317557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).