N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide

C14H17IN2O — CID 60654556

IUPACN-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC#N)C(=O)c1cccc(I)c1
InChIInChI=1S/C14H17IN2O/c1-11(2)10-17(8-4-7-16)14(18)12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,8,10H2,1-2H3
InChIKeyROFIKGDBEYGZDJ-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.30
Rot. Bonds5

About N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide

N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide (PubChem CID 60654556) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
PubChem CID60654556
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC NameN-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC#N)C(=O)c1cccc(I)c1
InChIInChI=1S/C14H17IN2O/c1-11(2)10-17(8-4-7-16)14(18)12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,8,10H2,1-2H3
InChIKeyROFIKGDBEYGZDJ-UHFFFAOYSA-N
XLogP3.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N,N-bis(3-methylbutyl)benzamide
CID 60653047
N-(2-cyanoethyl)-4-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 60654474
N-(3-amino-3-hydroxyiminopropyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 76917368
3-iodo-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54938230
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methylpropyl)benzamide
CID 107074624
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 60699391
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
CID 61116424
2-amino-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzamide
CID 62662075
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide (CID 60654556) is N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide is CC(C)CN(CCC#N)C(=O)c1cccc(I)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide?
The InChIKey is ROFIKGDBEYGZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-11(2)10-17(8-4-7-16)14(18)12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,8,10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide?
N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide has a molecular weight of 356.21 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 60654556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).