N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

C19H21IN2O3 — CID 29204396

IUPACN-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(I)cc1)C(C)C
InChIInChI=1S/C19H21IN2O3/c1-12(2)17(19(24)21-14-10-8-13(20)9-11-14)22-18(23)15-6-4-5-7-16(15)25-3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyPXXRXWBAMORPFK-KRWDZBQOSA-N
MW452.29 g/mol
LogP3.69
Rot. Bonds6

About N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 29204396) has the molecular formula C19H21IN2O3 and a molecular weight of 452.29 g/mol. Its IUPAC name is N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID29204396
Molecular FormulaC19H21IN2O3
Molecular Weight452.29 g/mol
Exact Mass452.06
IUPAC NameN-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(I)cc1)C(C)C
InChIInChI=1S/C19H21IN2O3/c1-12(2)17(19(24)21-14-10-8-13(20)9-11-14)22-18(23)15-6-4-5-7-16(15)25-3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyPXXRXWBAMORPFK-KRWDZBQOSA-N
XLogP3.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
N-[1-(3-amino-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide;hydrochloride
CID 119418919
methyl 2-[[2-[4-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
CID 55964992
N-[1-[4-(azepane-1-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55991059
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55618847
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
2-methoxy-N-[3-methyl-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]benzamide
CID 51337636
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
2,4-dimethoxy-N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]benzamide
CID 45076837
methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 8014904

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 29204396) is N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(I)cc1)C(C)C.
What is the InChIKey of N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is PXXRXWBAMORPFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21IN2O3/c1-12(2)17(19(24)21-14-10-8-13(20)9-11-14)22-18(23)15-6-4-5-7-16(15)25-3/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 452.29 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 29204396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).