2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide

C18H21IN2O — CID 112811073

IUPAC2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
SMILESCc1ccccc1CN(C)C(=O)C(C)Nc1cccc(I)c1
InChIInChI=1S/C18H21IN2O/c1-13-7-4-5-8-15(13)12-21(3)18(22)14(2)20-17-10-6-9-16(19)11-17/h4-11,14,20H,12H2,1-3H3
InChIKeyQQYQHVYHRMPPDB-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.06
Rot. Bonds5

About 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide

2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide (PubChem CID 112811073) has the molecular formula C18H21IN2O and a molecular weight of 408.28 g/mol. Its IUPAC name is 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
PubChem CID112811073
Molecular FormulaC18H21IN2O
Molecular Weight408.28 g/mol
Exact Mass408.07
IUPAC Name2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
SMILESCc1ccccc1CN(C)C(=O)C(C)Nc1cccc(I)c1
InChIInChI=1S/C18H21IN2O/c1-13-7-4-5-8-15(13)12-21(3)18(22)14(2)20-17-10-6-9-16(19)11-17/h4-11,14,20H,12H2,1-3H3
InChIKeyQQYQHVYHRMPPDB-UHFFFAOYSA-N
XLogP4.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
The IUPAC name of 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide (CID 112811073) is 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide.
What is the SMILES notation for 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
The canonical SMILES for 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide is Cc1ccccc1CN(C)C(=O)C(C)Nc1cccc(I)c1.
What is the InChIKey of 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
The InChIKey is QQYQHVYHRMPPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O/c1-13-7-4-5-8-15(13)12-21(3)18(22)14(2)20-17-10-6-9-16(19)11-17/h4-11,14,20H,12H2,1-3H3.
What are the key properties of 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide has a molecular weight of 408.28 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodoanilino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide is sourced from PubChem (CID 112811073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).