N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide

C16H25N3O7 — CID 45141491

IUPACN-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide
SMILESNCCNC(=O)c1ccc(CO/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C16H25N3O7/c17-5-6-18-16(25)11-3-1-10(2-4-11)9-26-19-7-12(21)14(23)15(24)13(22)8-20/h1-4,7,12-15,20-24H,5-6,8-9,17H2,(H,18,25)/b19-7+/t12-,13+,14+,15+/m0/s1
InChIKeyPQDIHHVADYCRNT-AKTRAGCZSA-N
MW371.39 g/mol
LogP-2.69
Rot. Bonds11

About N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide

N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide (PubChem CID 45141491) has the molecular formula C16H25N3O7 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide
PubChem CID45141491
Molecular FormulaC16H25N3O7
Molecular Weight371.39 g/mol
Exact Mass371.17
IUPAC NameN-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide
SMILESNCCNC(=O)c1ccc(CO/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C16H25N3O7/c17-5-6-18-16(25)11-3-1-10(2-4-11)9-26-19-7-12(21)14(23)15(24)13(22)8-20/h1-4,7,12-15,20-24H,5-6,8-9,17H2,(H,18,25)/b19-7+/t12-,13+,14+,15+/m0/s1
InChIKeyPQDIHHVADYCRNT-AKTRAGCZSA-N
XLogP-2.69
TPSA177.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 5-2.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
acetic acid;N-(2-aminoethyl)-4-(hydroxymethyl)benzamide
CID 67918850
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
N-(2-aminoethyl)-4-propylbenzamide;hydrochloride
CID 119384783
N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-4-phenylbenzamide
CID 175913500
[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]urea
CID 129449936
N-(2-aminoethyl)-4-propan-2-yloxybenzamide
CID 82335676
N-(2-aminoethyl)-4-[(propanoylamino)methyl]benzamide
CID 39162903
2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
CID 24897959
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-(2-aminoethyl)-4-[[ethyl(propan-2-yl)amino]methyl]benzamide;dihydrochloride
CID 119383699

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide (CID 45141491) is N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide is NCCNC(=O)c1ccc(CO/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide?
The InChIKey is PQDIHHVADYCRNT-AKTRAGCZSA-N. The full InChI is InChI=1S/C16H25N3O7/c17-5-6-18-16(25)11-3-1-10(2-4-11)9-26-19-7-12(21)14(23)15(24)13(22)8-20/h1-4,7,12-15,20-24H,5-6,8-9,17H2,(H,18,25)/b19-7+/t12-,13+,14+,15+/m0/s1.
What are the key properties of N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide?
N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide has a molecular weight of 371.39 g/mol, XLogP of -2.69, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide is sourced from PubChem (CID 45141491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).