N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

C21H22INO2 — CID 108795653

IUPACN-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
SMILESCc1cc(I)ccc1NC(=O)CCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22INO2/c1-14-12-18(22)8-9-19(14)23-21(25)11-10-20(24)17-7-6-15-4-2-3-5-16(15)13-17/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25)
InChIKeyKMCOYHQUOQSVIR-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.08
Rot. Bonds5

About N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (PubChem CID 108795653) has the molecular formula C21H22INO2 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
PubChem CID108795653
Molecular FormulaC21H22INO2
Molecular Weight447.32 g/mol
Exact Mass447.07
IUPAC NameN-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
SMILESCc1cc(I)ccc1NC(=O)CCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22INO2/c1-14-12-18(22)8-9-19(14)23-21(25)11-10-20(24)17-7-6-15-4-2-3-5-16(15)13-17/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25)
InChIKeyKMCOYHQUOQSVIR-UHFFFAOYSA-N
XLogP5.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodo-2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 46803663
methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
CID 9495176
N-(2,4-difluorophenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9165021
4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide
CID 36567036
N-(2-methoxy-5-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9215408
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55924559
N-(6-methyl-2-pyridinyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 16573467
N-(4-bromo-2-hydroxyphenyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 60513206
N-[2-(ethylaminomethyl)phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119440729
4-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzamide
CID 9441784
methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994
2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119353174

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (CID 108795653) is N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is Cc1cc(I)ccc1NC(=O)CCC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
The InChIKey is KMCOYHQUOQSVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22INO2/c1-14-12-18(22)8-9-19(14)23-21(25)11-10-20(24)17-7-6-15-4-2-3-5-16(15)13-17/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25).
What are the key properties of N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?
N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide has a molecular weight of 447.32 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is sourced from PubChem (CID 108795653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).