N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide

C20H25IN2O2 — CID 17490902

IUPACN-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1I
InChIInChI=1S/C20H25IN2O2/c21-16-3-1-2-4-17(16)23-18(24)5-6-22-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,25)(H,23,24)
InChIKeyIMIQZHMZGKYMSP-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.95
Rot. Bonds5

About N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide

N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 17490902) has the molecular formula C20H25IN2O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
PubChem CID17490902
Molecular FormulaC20H25IN2O2
Molecular Weight452.34 g/mol
Exact Mass452.10
IUPAC NameN-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1I
InChIInChI=1S/C20H25IN2O2/c21-16-3-1-2-4-17(16)23-18(24)5-6-22-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,25)(H,23,24)
InChIKeyIMIQZHMZGKYMSP-UHFFFAOYSA-N
XLogP3.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
CID 36825652
methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate
CID 36670376
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]adamantane-1-carboxamide
CID 27991563
N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 42038913
N-[2-(2-ethoxyanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 51185847
N-[3-[[cyclopropyl(phenyl)methyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51295981
N-[3-[(2-amino-2-oxo-1-phenylethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51308768
N-[3-oxo-3-(3-sulfamoylanilino)propyl]adamantane-1-carboxamide
CID 8574726
N-[4-[2-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobutyl]adamantane-1-carboxamide
CID 24563028
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398365

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide (CID 17490902) is N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1I.
What is the InChIKey of N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is IMIQZHMZGKYMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2O2/c21-16-3-1-2-4-17(16)23-18(24)5-6-22-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,25)(H,23,24).
What are the key properties of N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide?
N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 452.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 17490902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).