N-[1-(1-adamantyl)ethyl]-4-iodobenzamide

C19H24INO — CID 5104352

IUPACN-[1-(1-adamantyl)ethyl]-4-iodobenzamide
SMILESCC(NC(=O)c1ccc(I)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24INO/c1-12(21-18(22)16-2-4-17(20)5-3-16)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,21,22)
InChIKeyVRFMIYCXCBCNFR-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.63
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-4-iodobenzamide

N-[1-(1-adamantyl)ethyl]-4-iodobenzamide (PubChem CID 5104352) has the molecular formula C19H24INO and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-iodobenzamide
PubChem CID5104352
Molecular FormulaC19H24INO
Molecular Weight409.31 g/mol
Exact Mass409.09
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-iodobenzamide
SMILESCC(NC(=O)c1ccc(I)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24INO/c1-12(21-18(22)16-2-4-17(20)5-3-16)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,21,22)
InChIKeyVRFMIYCXCBCNFR-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
N-[(1R)-1-(1-adamantyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 7929515
N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 7689154
N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
CID 7860707
N-[(1S)-1-(1-adamantyl)ethyl]-4-cyclopentyloxybenzamide
CID 7309799
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
CID 3608533
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
N-[(1R)-1-(1-adamantyl)ethyl]-4-(tetrazol-1-yl)benzamide
CID 7769655
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-iodobenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-iodobenzamide (CID 5104352) is N-[1-(1-adamantyl)ethyl]-4-iodobenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-iodobenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-iodobenzamide is CC(NC(=O)c1ccc(I)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-iodobenzamide?
The InChIKey is VRFMIYCXCBCNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24INO/c1-12(21-18(22)16-2-4-17(20)5-3-16)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,21,22).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-iodobenzamide?
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide has a molecular weight of 409.31 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-iodobenzamide is sourced from PubChem (CID 5104352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).