N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide

C13H17N3O2 — CID 106999671

IUPACN-(2-aminoethyl)-2-(but-3-enoylamino)benzamide
SMILESC=CCC(=O)Nc1ccccc1C(=O)NCCN
InChIInChI=1S/C13H17N3O2/c1-2-5-12(17)16-11-7-4-3-6-10(11)13(18)15-9-8-14/h2-4,6-7H,1,5,8-9,14H2,(H,15,18)(H,16,17)
InChIKeyJFZFIBSAZBWNMB-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.89
Rot. Bonds6

About N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide

N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide (PubChem CID 106999671) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(but-3-enoylamino)benzamide
PubChem CID106999671
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-(2-aminoethyl)-2-(but-3-enoylamino)benzamide
SMILESC=CCC(=O)Nc1ccccc1C(=O)NCCN
InChIInChI=1S/C13H17N3O2/c1-2-5-12(17)16-11-7-4-3-6-10(11)13(18)15-9-8-14/h2-4,6-7H,1,5,8-9,14H2,(H,15,18)(H,16,17)
InChIKeyJFZFIBSAZBWNMB-UHFFFAOYSA-N
XLogP0.89
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009
N-(2-aminoethyl)-2-[(2-tert-butylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120604222
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-[2-(2-aminoethylcarbamoyl)phenyl]-N',N'-dimethylpentanediamide
CID 120603511
N-(2-aminoethyl)-2-[[2-(butanoylamino)acetyl]amino]benzamide
CID 120603546
N-(2-aminoethyl)-2-(4-ethoxybutanoylamino)benzamide
CID 107000016
N-(2-aminoethyl)-2-(dimethylcarbamoylamino)benzamide
CID 107000060
N-(2-aminoethyl)-2-(3,5-dimethylhexanoylamino)benzamide
CID 120603507
N-(2-aminoethyl)-2-[(2-cycloheptylacetyl)amino]benzamide
CID 120604092
N-(2-aminoethyl)-2-(3-phenylbutanoylamino)benzamide
CID 120604234
2-[(2-phenylacetyl)amino]-N-prop-2-enylbenzamide
CID 3915249
N-(2-aminoethyl)-2-[[2-[methyl(propan-2-yl)amino]acetyl]amino]benzamide;dihydrochloride
CID 120603824

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide (CID 106999671) is N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide is C=CCC(=O)Nc1ccccc1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide?
The InChIKey is JFZFIBSAZBWNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-5-12(17)16-11-7-4-3-6-10(11)13(18)15-9-8-14/h2-4,6-7H,1,5,8-9,14H2,(H,15,18)(H,16,17).
What are the key properties of N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide?
N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide has a molecular weight of 247.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide is sourced from PubChem (CID 106999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).