N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide

C18H26INO3 — CID 163572990

IUPACN-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide
SMILESCCC(=O)N(C(C)=O)[C@@H]1CCCC[C@H]1OCCC1=CC=IC=C1
InChIInChI=1S/C18H26INO3/c1-3-18(22)20(14(2)21)16-6-4-5-7-17(16)23-13-10-15-8-11-19-12-9-15/h8-9,11-12,16-17H,3-7,10,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyGAZGZNWZLRKXJW-IAGOWNOFSA-N
MW431.31 g/mol
LogP3.72
Rot. Bonds6

About N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide

N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide (PubChem CID 163572990) has the molecular formula C18H26INO3 and a molecular weight of 431.31 g/mol. Its IUPAC name is N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide
PubChem CID163572990
Molecular FormulaC18H26INO3
Molecular Weight431.31 g/mol
Exact Mass431.10
IUPAC NameN-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide
SMILESCCC(=O)N(C(C)=O)[C@@H]1CCCC[C@H]1OCCC1=CC=IC=C1
InChIInChI=1S/C18H26INO3/c1-3-18(22)20(14(2)21)16-6-4-5-7-17(16)23-13-10-15-8-11-19-12-9-15/h8-9,11-12,16-17H,3-7,10,13H2,1-2H3/t16-,17-/m1/s1
InChIKeyGAZGZNWZLRKXJW-IAGOWNOFSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide?
The IUPAC name of N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide (CID 163572990) is N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide.
What is the SMILES notation for N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide?
The canonical SMILES for N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide is CCC(=O)N(C(C)=O)[C@@H]1CCCC[C@H]1OCCC1=CC=IC=C1.
What is the InChIKey of N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide?
The InChIKey is GAZGZNWZLRKXJW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26INO3/c1-3-18(22)20(14(2)21)16-6-4-5-7-17(16)23-13-10-15-8-11-19-12-9-15/h8-9,11-12,16-17H,3-7,10,13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide?
N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide has a molecular weight of 431.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[(1R,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexyl]propanamide is sourced from PubChem (CID 163572990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).