N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide

C17H19IN2O — CID 65476353

IUPACN-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCc2ccc(I)cc2)cc1
InChIInChI=1S/C17H19IN2O/c1-13-2-6-15(7-3-13)17(21)20-11-10-19-12-14-4-8-16(18)9-5-14/h2-9,19H,10-12H2,1H3,(H,20,21)
InChIKeyBSWQZZJSNMSTPL-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.12
Rot. Bonds6

About N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide

N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide (PubChem CID 65476353) has the molecular formula C17H19IN2O and a molecular weight of 394.26 g/mol. Its IUPAC name is N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide
PubChem CID65476353
Molecular FormulaC17H19IN2O
Molecular Weight394.26 g/mol
Exact Mass394.05
IUPAC NameN-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCc2ccc(I)cc2)cc1
InChIInChI=1S/C17H19IN2O/c1-13-2-6-15(7-3-13)17(21)20-11-10-19-12-14-4-8-16(18)9-5-14/h2-9,19H,10-12H2,1H3,(H,20,21)
InChIKeyBSWQZZJSNMSTPL-UHFFFAOYSA-N
XLogP3.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methylphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 3338118
4-methyl-N-[2-[(2-methylphenyl)methylamino]ethyl]benzamide
CID 60964888
N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide
CID 104953550
formaldehyde;4-[(3-hydroxypropylamino)methyl]-N-[2-(4-methylphenyl)ethyl]benzamide;methanol
CID 142267383
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
N-[2-[[2-(3,4-dimethylphenyl)-2-oxoethyl]amino]ethyl]-4-methylbenzamide
CID 170027016
4-methyl-N-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]benzamide
CID 62131692
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 54880678

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide (CID 65476353) is N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNCc2ccc(I)cc2)cc1.
What is the InChIKey of N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide?
The InChIKey is BSWQZZJSNMSTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O/c1-13-2-6-15(7-3-13)17(21)20-11-10-19-12-14-4-8-16(18)9-5-14/h2-9,19H,10-12H2,1H3,(H,20,21).
What are the key properties of N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide?
N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide has a molecular weight of 394.26 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 65476353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).