N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide

C14H16IN3O — CID 118203012

IUPACN-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)cc1I
InChIInChI=1S/C14H16IN3O/c1-11-3-4-12(9-13(11)15)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19)
InChIKeyIWHRPTPGHRSQHC-UHFFFAOYSA-N
MW369.21 g/mol
LogP2.62
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide

N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide (PubChem CID 118203012) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
PubChem CID118203012
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)cc1I
InChIInChI=1S/C14H16IN3O/c1-11-3-4-12(9-13(11)15)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19)
InChIKeyIWHRPTPGHRSQHC-UHFFFAOYSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17395173
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide (CID 118203012) is N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)NCCCn2ccnc2)cc1I.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide?
The InChIKey is IWHRPTPGHRSQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O/c1-11-3-4-12(9-13(11)15)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide?
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide has a molecular weight of 369.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide is sourced from PubChem (CID 118203012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).