2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide

C13H16N4O — CID 61126513

IUPAC2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide
SMILESN#CCCN(C(=O)c1ccc(N)cc1N)C1CC1
InChIInChI=1S/C13H16N4O/c14-6-1-7-17(10-3-4-10)13(18)11-5-2-9(15)8-12(11)16/h2,5,8,10H,1,3-4,7,15-16H2
InChIKeyYOADXRWCMWDEAM-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.37
Rot. Bonds4

About 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide

2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide (PubChem CID 61126513) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide
PubChem CID61126513
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide
SMILESN#CCCN(C(=O)c1ccc(N)cc1N)C1CC1
InChIInChI=1S/C13H16N4O/c14-6-1-7-17(10-3-4-10)13(18)11-5-2-9(15)8-12(11)16/h2,5,8,10H,1,3-4,7,15-16H2
InChIKeyYOADXRWCMWDEAM-UHFFFAOYSA-N
XLogP1.37
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-cyanoethyl)-N-cyclopropyl-5-nitrobenzamide
CID 62162101
5-amino-N-(2-cyanoethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 61127110
5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide
CID 113239852
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-6-methylbenzamide
CID 61139154
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dimethylbenzamide
CID 54997264
6-amino-N-(2-cyanoethyl)-N-cyclopropylpyridazine-3-carboxamide
CID 62159894
2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
CID 61139944
4-amino-N-(2-cyanoethyl)-N-cyclopropyl-1-propylpyrrole-2-carboxamide
CID 61125746
N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide
CID 113239856
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998615
N-(2-cyanoethyl)-N-cyclopropylpyridazine-4-carboxamide
CID 112702167
methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate
CID 54997374

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide?
The IUPAC name of 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide (CID 61126513) is 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide.
What is the SMILES notation for 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide?
The canonical SMILES for 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide is N#CCCN(C(=O)c1ccc(N)cc1N)C1CC1.
What is the InChIKey of 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide?
The InChIKey is YOADXRWCMWDEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-6-1-7-17(10-3-4-10)13(18)11-5-2-9(15)8-12(11)16/h2,5,8,10H,1,3-4,7,15-16H2.
What are the key properties of 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide?
2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide has a molecular weight of 244.30 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide is sourced from PubChem (CID 61126513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).