N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide

C16H21IN2O4 — CID 76602086

IUPACN-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide
SMILESCOC=CC(=O)NC(=O)Nc1cc(I)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H21IN2O4/c1-16(2,3)11-8-10(9-12(17)14(11)23-5)18-15(21)19-13(20)6-7-22-4/h6-9H,1-5H3,(H2,18,19,20,21)
InChIKeyXVDITHXPAFQTGH-UHFFFAOYSA-N
MW432.26 g/mol
LogP3.41
Rot. Bonds4

About N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide

N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide (PubChem CID 76602086) has the molecular formula C16H21IN2O4 and a molecular weight of 432.26 g/mol. Its IUPAC name is N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide
PubChem CID76602086
Molecular FormulaC16H21IN2O4
Molecular Weight432.26 g/mol
Exact Mass432.05
IUPAC NameN-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide
SMILESCOC=CC(=O)NC(=O)Nc1cc(I)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H21IN2O4/c1-16(2,3)11-8-10(9-12(17)14(11)23-5)18-15(21)19-13(20)6-7-22-4/h6-9H,1-5H3,(H2,18,19,20,21)
InChIKeyXVDITHXPAFQTGH-UHFFFAOYSA-N
XLogP3.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide?
The IUPAC name of N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide (CID 76602086) is N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide.
What is the SMILES notation for N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide?
The canonical SMILES for N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide is COC=CC(=O)NC(=O)Nc1cc(I)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide?
The InChIKey is XVDITHXPAFQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O4/c1-16(2,3)11-8-10(9-12(17)14(11)23-5)18-15(21)19-13(20)6-7-22-4/h6-9H,1-5H3,(H2,18,19,20,21).
What are the key properties of N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide?
N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide has a molecular weight of 432.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-5-iodo-4-methoxyphenyl)carbamoyl]-3-methoxyprop-2-enamide is sourced from PubChem (CID 76602086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).