N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide

C14H15IN2O — CID 113239856

IUPACN-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)N(CCC#N)C2CC2)c1I
InChIInChI=1S/C14H15IN2O/c1-10-4-2-5-12(13(10)15)14(18)17(9-3-8-16)11-6-7-11/h2,4-5,11H,3,6-7,9H2,1H3
InChIKeyBPKXTZHRRWGZHG-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.12
Rot. Bonds4

About N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide

N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide (PubChem CID 113239856) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide
PubChem CID113239856
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC NameN-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)N(CCC#N)C2CC2)c1I
InChIInChI=1S/C14H15IN2O/c1-10-4-2-5-12(13(10)15)14(18)17(9-3-8-16)11-6-7-11/h2,4-5,11H,3,6-7,9H2,1H3
InChIKeyBPKXTZHRRWGZHG-UHFFFAOYSA-N
XLogP3.12
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.12
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

N-(2-cyanoethyl)-N-cyclopropyl-2,3-dimethylbenzamide
CID 54997264
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-6-methylbenzamide
CID 61139154
5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide
CID 113239852
2-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide
CID 2807201
3-[cyclopropyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60844855
N-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-3-methylbenzamide
CID 60794549
2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide
CID 61126513
2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid
CID 104601447
N-(2-cyanoethyl)-N-cyclopropyl-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104625544
N-(2-cyanoethyl)-N-cyclopropyl-4-(dimethylamino)benzamide
CID 54997505
2-amino-N-cyclopropyl-3-methyl-N-propylbenzamide
CID 43269918
N-(2-cyanoethyl)-N-cyclopropyl-2-phenylbutanamide
CID 54997695

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide (CID 113239856) is N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide is Cc1cccc(C(=O)N(CCC#N)C2CC2)c1I.
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide?
The InChIKey is BPKXTZHRRWGZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O/c1-10-4-2-5-12(13(10)15)14(18)17(9-3-8-16)11-6-7-11/h2,4-5,11H,3,6-7,9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide?
N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide has a molecular weight of 354.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide is sourced from PubChem (CID 113239856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).