4-amino-3-(2-prop-2-enoxyethylamino)benzamide

C12H17N3O2 — CID 114264610

IUPAC4-amino-3-(2-prop-2-enoxyethylamino)benzamide
SMILESC=CCOCCNc1cc(C(N)=O)ccc1N
InChIInChI=1S/C12H17N3O2/c1-2-6-17-7-5-15-11-8-9(12(14)16)3-4-10(11)13/h2-4,8,15H,1,5-7,13H2,(H2,14,16)
InChIKeyCENSOIUJINHTFE-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.98
Rot. Bonds7

About 4-amino-3-(2-prop-2-enoxyethylamino)benzamide

4-amino-3-(2-prop-2-enoxyethylamino)benzamide (PubChem CID 114264610) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-amino-3-(2-prop-2-enoxyethylamino)benzamide.

Molecular Properties

Compound Name4-amino-3-(2-prop-2-enoxyethylamino)benzamide
PubChem CID114264610
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-amino-3-(2-prop-2-enoxyethylamino)benzamide
SMILESC=CCOCCNc1cc(C(N)=O)ccc1N
InChIInChI=1S/C12H17N3O2/c1-2-6-17-7-5-15-11-8-9(12(14)16)3-4-10(11)13/h2-4,8,15H,1,5-7,13H2,(H2,14,16)
InChIKeyCENSOIUJINHTFE-UHFFFAOYSA-N
XLogP0.98
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(3-ethoxypropylamino)benzamide
CID 63355784
3-(2-acetamidoethylamino)-4-aminobenzamide
CID 63356051
4-amino-3-(6-hydroxyhexylamino)benzamide
CID 107843999
4-amino-3-[(3-hydroxy-4-methoxybutyl)amino]benzamide
CID 106243281
4-[(2-prop-2-enoxyethylamino)methyl]benzamide
CID 113362799
ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
CID 106240841
4-amino-3-(2-ethoxyethylamino)-N-ethylbenzamide
CID 55190007
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
4-amino-3-[2-(cyclopenten-1-yl)ethylamino]benzamide
CID 114152757
4-amino-3-(6-methylsulfanylhexylamino)benzamide
CID 114124771
2-[2-amino-5-(dimethylcarbamoyl)anilino]ethyl carbamate
CID 83202470
2-[2-amino-5-(ethylcarbamoyl)anilino]ethyl carbamate
CID 83201801

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-prop-2-enoxyethylamino)benzamide?
The IUPAC name of 4-amino-3-(2-prop-2-enoxyethylamino)benzamide (CID 114264610) is 4-amino-3-(2-prop-2-enoxyethylamino)benzamide.
What is the SMILES notation for 4-amino-3-(2-prop-2-enoxyethylamino)benzamide?
The canonical SMILES for 4-amino-3-(2-prop-2-enoxyethylamino)benzamide is C=CCOCCNc1cc(C(N)=O)ccc1N.
What is the InChIKey of 4-amino-3-(2-prop-2-enoxyethylamino)benzamide?
The InChIKey is CENSOIUJINHTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-6-17-7-5-15-11-8-9(12(14)16)3-4-10(11)13/h2-4,8,15H,1,5-7,13H2,(H2,14,16).
What are the key properties of 4-amino-3-(2-prop-2-enoxyethylamino)benzamide?
4-amino-3-(2-prop-2-enoxyethylamino)benzamide has a molecular weight of 235.29 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-prop-2-enoxyethylamino)benzamide is sourced from PubChem (CID 114264610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).