2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide

C19H21IN2O5 — CID 55785975

IUPAC2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2I)cc1OC
InChIInChI=1S/C19H21IN2O5/c1-4-9-27-17-8-5-13(10-18(17)26-3)12(2)21-19(23)15-11-14(22(24)25)6-7-16(15)20/h5-8,10-12H,4,9H2,1-3H3,(H,21,23)
InChIKeyBPQSMGWKJOVOGQ-UHFFFAOYSA-N
MW484.29 g/mol
LogP4.49
Rot. Bonds8

About 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide

2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide (PubChem CID 55785975) has the molecular formula C19H21IN2O5 and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
PubChem CID55785975
Molecular FormulaC19H21IN2O5
Molecular Weight484.29 g/mol
Exact Mass484.05
IUPAC Name2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2I)cc1OC
InChIInChI=1S/C19H21IN2O5/c1-4-9-27-17-8-5-13(10-18(17)26-3)12(2)21-19(23)15-11-14(22(24)25)6-7-16(15)20/h5-8,10-12H,4,9H2,1-3H3,(H,21,23)
InChIKeyBPQSMGWKJOVOGQ-UHFFFAOYSA-N
XLogP4.49
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-chloro-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55747175
2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide
CID 55914990
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
CID 43017364
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268
N'-(2-chloro-5-nitrobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440166
N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 45351788
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide (CID 55785975) is 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide is CCCOc1ccc(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2I)cc1OC.
What is the InChIKey of 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide?
The InChIKey is BPQSMGWKJOVOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O5/c1-4-9-27-17-8-5-13(10-18(17)26-3)12(2)21-19(23)15-11-14(22(24)25)6-7-16(15)20/h5-8,10-12H,4,9H2,1-3H3,(H,21,23).
What are the key properties of 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide?
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide has a molecular weight of 484.29 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 55785975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).