3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide

C13H16Cl3IN2O — CID 2302487

IUPAC3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide
SMILESCC(C)CC(=O)N[C@H](Nc1ccccc1I)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3IN2O/c1-8(2)7-11(20)19-12(13(14,15)16)18-10-6-4-3-5-9(10)17/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyANSWTUWRQCMHCO-LBPRGKRZSA-N
MW449.55 g/mol
LogP4.56
Rot. Bonds5

About 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide

3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide (PubChem CID 2302487) has the molecular formula C13H16Cl3IN2O and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide
PubChem CID2302487
Molecular FormulaC13H16Cl3IN2O
Molecular Weight449.55 g/mol
Exact Mass447.94
IUPAC Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide
SMILESCC(C)CC(=O)N[C@H](Nc1ccccc1I)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3IN2O/c1-8(2)7-11(20)19-12(13(14,15)16)18-10-6-4-3-5-9(10)17/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyANSWTUWRQCMHCO-LBPRGKRZSA-N
XLogP4.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]butanamide
CID 2302469
N-[(1S)-1-anilino-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302485
3-methyl-N-[2,2,2-trichloro-1-(2,6-dichloroanilino)ethyl]butanamide
CID 4581510
3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]butanamide
CID 5184209
2-methyl-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]propanamide
CID 3092639
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
N,N-diethyl-2-(2-iodoanilino)propanamide
CID 43113743
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide (CID 2302487) is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide is CC(C)CC(=O)N[C@H](Nc1ccccc1I)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide?
The InChIKey is ANSWTUWRQCMHCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16Cl3IN2O/c1-8(2)7-11(20)19-12(13(14,15)16)18-10-6-4-3-5-9(10)17/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide?
3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide has a molecular weight of 449.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(2-iodoanilino)ethyl]butanamide is sourced from PubChem (CID 2302487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).