N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide

C12H17N3O4 — CID 107728907

IUPACN-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide
SMILESCCCN(C/C(N)=N/O)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-2-5-15(7-11(13)14-19)12(18)8-3-4-9(16)10(17)6-8/h3-4,6,16-17,19H,2,5,7H2,1H3,(H2,13,14)
InChIKeyRPPNLDDNWNHXBY-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.70
Rot. Bonds5

About N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide

N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide (PubChem CID 107728907) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide
PubChem CID107728907
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide
SMILESCCCN(C/C(N)=N/O)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-2-5-15(7-11(13)14-19)12(18)8-3-4-9(16)10(17)6-8/h3-4,6,16-17,19H,2,5,7H2,1H3,(H2,13,14)
InChIKeyRPPNLDDNWNHXBY-UHFFFAOYSA-N
XLogP0.70
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-hydroxyiminoethyl)-3,4-difluoro-N-propylbenzamide
CID 76927636
N-(2-amino-2-hydroxyiminoethyl)-6-methyl-N-propylpyridine-3-carboxamide
CID 76927706
4-amino-3-hydroxy-N,N-dipropylbenzamide
CID 22411148
N-(2-amino-2-hydroxyiminoethyl)-N-ethylnaphthalene-2-carboxamide
CID 76929403
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-(2-hydroxyphenyl)-N-propylacetamide
CID 80740760
2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid
CID 107728235
N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide
CID 76927767
N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide
CID 76945669
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-chloro-4-methyl-N-propylbenzamide
CID 106863360
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 76929458
N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1H-pyrazole-5-carboxamide
CID 76983799
3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 76910215

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide?
The IUPAC name of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide (CID 107728907) is N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide is CCCN(C/C(N)=N/O)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide?
The InChIKey is RPPNLDDNWNHXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-5-15(7-11(13)14-19)12(18)8-3-4-9(16)10(17)6-8/h3-4,6,16-17,19H,2,5,7H2,1H3,(H2,13,14).
What are the key properties of N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide?
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide has a molecular weight of 267.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide is sourced from PubChem (CID 107728907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).