2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

C15H20I2N2O4 — CID 5153649

IUPAC2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCOc1cc(C(NC(=O)CI)NC(=O)CI)ccc1OC(C)C
InChIInChI=1S/C15H20I2N2O4/c1-9(2)23-11-5-4-10(6-12(11)22-3)15(18-13(20)7-16)19-14(21)8-17/h4-6,9,15H,7-8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyALLNHLWKTCCFLJ-UHFFFAOYSA-N
MW546.14 g/mol
LogP2.58
Rot. Bonds8

About 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 5153649) has the molecular formula C15H20I2N2O4 and a molecular weight of 546.14 g/mol. Its IUPAC name is 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID5153649
Molecular FormulaC15H20I2N2O4
Molecular Weight546.14 g/mol
Exact Mass545.95
IUPAC Name2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCOc1cc(C(NC(=O)CI)NC(=O)CI)ccc1OC(C)C
InChIInChI=1S/C15H20I2N2O4/c1-9(2)23-11-5-4-10(6-12(11)22-3)15(18-13(20)7-16)19-14(21)8-17/h4-6,9,15H,7-8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyALLNHLWKTCCFLJ-UHFFFAOYSA-N
XLogP2.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.14
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 5153648
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]acetamide
CID 18890069
(2R)-2-amino-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 119288204
N-[(4-methoxy-3-propan-2-yloxyphenyl)-[(4-methylbenzoyl)amino]methyl]-4-methylbenzamide
CID 18890052
2-amino-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-methylpentanamide
CID 119721222
N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 3658845
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119721211
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2,2-diphenylacetamide
CID 46440384
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46448506
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-pyridin-4-ylpropanamide
CID 47055582
(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 30078360
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]benzamide
CID 18890057

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (CID 5153649) is 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is COc1cc(C(NC(=O)CI)NC(=O)CI)ccc1OC(C)C.
What is the InChIKey of 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is ALLNHLWKTCCFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20I2N2O4/c1-9(2)23-11-5-4-10(6-12(11)22-3)15(18-13(20)7-16)19-14(21)8-17/h4-6,9,15H,7-8H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 546.14 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 5153649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).