N-[2-(cyanoamino)ethyl]-4-methylbenzamide

C11H13N3O — CID 62481255

IUPACN-[2-(cyanoamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC#N)cc1
InChIInChI=1S/C11H13N3O/c1-9-2-4-10(5-3-9)11(15)14-7-6-13-8-12/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyUXJQOIKSMFGGDC-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.80
Rot. Bonds4

About N-[2-(cyanoamino)ethyl]-4-methylbenzamide

N-[2-(cyanoamino)ethyl]-4-methylbenzamide (PubChem CID 62481255) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is N-[2-(cyanoamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyanoamino)ethyl]-4-methylbenzamide
PubChem CID62481255
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC NameN-[2-(cyanoamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC#N)cc1
InChIInChI=1S/C11H13N3O/c1-9-2-4-10(5-3-9)11(15)14-7-6-13-8-12/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyUXJQOIKSMFGGDC-UHFFFAOYSA-N
XLogP0.80
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880724
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
CID 54880636
N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880689
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
N-[2-(cyclopropylamino)ethyl]-4-methylbenzamide
CID 62662954

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanoamino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(cyanoamino)ethyl]-4-methylbenzamide (CID 62481255) is N-[2-(cyanoamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(cyanoamino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(cyanoamino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC#N)cc1.
What is the InChIKey of N-[2-(cyanoamino)ethyl]-4-methylbenzamide?
The InChIKey is UXJQOIKSMFGGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-9-2-4-10(5-3-9)11(15)14-7-6-13-8-12/h2-5,13H,6-7H2,1H3,(H,14,15).
What are the key properties of N-[2-(cyanoamino)ethyl]-4-methylbenzamide?
N-[2-(cyanoamino)ethyl]-4-methylbenzamide has a molecular weight of 203.25 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanoamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 62481255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).