N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide

C18H20IN3O3 — CID 55684577

IUPACN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide
SMILESCCN(c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2I)cc1)C(C)C
InChIInChI=1S/C18H20IN3O3/c1-4-21(12(2)3)14-7-5-13(6-8-14)20-18(23)16-11-15(22(24)25)9-10-17(16)19/h5-12H,4H2,1-3H3,(H,20,23)
InChIKeyVNKHTLONZFDFAC-UHFFFAOYSA-N
MW453.28 g/mol
LogP4.69
Rot. Bonds6

About N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide (PubChem CID 55684577) has the molecular formula C18H20IN3O3 and a molecular weight of 453.28 g/mol. Its IUPAC name is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide
PubChem CID55684577
Molecular FormulaC18H20IN3O3
Molecular Weight453.28 g/mol
Exact Mass453.05
IUPAC NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide
SMILESCCN(c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2I)cc1)C(C)C
InChIInChI=1S/C18H20IN3O3/c1-4-21(12(2)3)14-7-5-13(6-8-14)20-18(23)16-11-15(22(24)25)9-10-17(16)19/h5-12H,4H2,1-3H3,(H,20,23)
InChIKeyVNKHTLONZFDFAC-UHFFFAOYSA-N
XLogP4.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.69
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-iodo-N-(4-iodophenyl)-5-nitrobenzamide
CID 38888111
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
CID 38925983
N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
CID 46410238
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
CID 103108322
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
CID 25392093
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-iodo-N-(1-methyl-6-oxo-3-pyridinyl)-5-nitrobenzamide
CID 61041820
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide?
The IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide (CID 55684577) is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide is CCN(c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2I)cc1)C(C)C.
What is the InChIKey of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide?
The InChIKey is VNKHTLONZFDFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O3/c1-4-21(12(2)3)14-7-5-13(6-8-14)20-18(23)16-11-15(22(24)25)9-10-17(16)19/h5-12H,4H2,1-3H3,(H,20,23).
What are the key properties of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide?
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide has a molecular weight of 453.28 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 55684577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).