N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide

C14H18ClIN2O — CID 104974458

IUPACN-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide
SMILESCN(C(=O)c1ccc(I)c(Cl)c1)C1CCCNCC1
InChIInChI=1S/C14H18ClIN2O/c1-18(11-3-2-7-17-8-6-11)14(19)10-4-5-13(16)12(15)9-10/h4-5,9,11,17H,2-3,6-8H2,1H3
InChIKeyZDLDUHIEKPZHFN-UHFFFAOYSA-N
MW392.67 g/mol
LogP3.16
Rot. Bonds2

About N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide

N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide (PubChem CID 104974458) has the molecular formula C14H18ClIN2O and a molecular weight of 392.67 g/mol. Its IUPAC name is N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide
PubChem CID104974458
Molecular FormulaC14H18ClIN2O
Molecular Weight392.67 g/mol
Exact Mass392.02
IUPAC NameN-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide
SMILESCN(C(=O)c1ccc(I)c(Cl)c1)C1CCCNCC1
InChIInChI=1S/C14H18ClIN2O/c1-18(11-3-2-7-17-8-6-11)14(19)10-4-5-13(16)12(15)9-10/h4-5,9,11,17H,2-3,6-8H2,1H3
InChIKeyZDLDUHIEKPZHFN-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclobutyl-4-iodo-N-methylbenzamide
CID 103737051
3-chloro-4-iodo-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 103806752
3-chloro-N-cycloheptyl-4-iodo-N-methylbenzamide
CID 103221242
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107728861
4-chloro-3-fluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 107990085
N-(azepan-4-yl)-4-bromo-N-methylbenzamide
CID 104974446
3-chloro-4-hydroxy-N-methyl-N-piperidin-3-ylbenzamide
CID 63644238
N-(azepan-4-yl)-2-chloro-N-methylbenzamide
CID 104974708
3-N-(azepan-4-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 104974741
3-chloro-4-iodo-N-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 103209645
N-(azepan-4-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 107172564
3-chloro-N-cycloheptyl-4-hydroxy-N-methylbenzamide
CID 43409239

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide?
The IUPAC name of N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide (CID 104974458) is N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide.
What is the SMILES notation for N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide?
The canonical SMILES for N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide is CN(C(=O)c1ccc(I)c(Cl)c1)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide?
The InChIKey is ZDLDUHIEKPZHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O/c1-18(11-3-2-7-17-8-6-11)14(19)10-4-5-13(16)12(15)9-10/h4-5,9,11,17H,2-3,6-8H2,1H3.
What are the key properties of N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide?
N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide has a molecular weight of 392.67 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-3-chloro-4-iodo-N-methylbenzamide is sourced from PubChem (CID 104974458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).