N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide

C26H26N2O7 — CID 145400995

IUPACN-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide
SMILESCOC1(c2ccc(C(=O)NCCOCCN)cc2C=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C26H26N2O7/c1-33-26(20-5-2-16(12-17(20)15-29)25(32)28-9-11-34-10-8-27)21-6-3-18(30)13-23(21)35-24-14-19(31)4-7-22(24)26/h2-7,12-15,30-31H,8-11,27H2,1H3,(H,28,32)
InChIKeyVJJBIZZACGDXHW-UHFFFAOYSA-N
MW478.50 g/mol
LogP2.66
Rot. Bonds9

About N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide

N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide (PubChem CID 145400995) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide
PubChem CID145400995
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide
SMILESCOC1(c2ccc(C(=O)NCCOCCN)cc2C=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C26H26N2O7/c1-33-26(20-5-2-16(12-17(20)15-29)25(32)28-9-11-34-10-8-27)21-6-3-18(30)13-23(21)35-24-14-19(31)4-7-22(24)26/h2-7,12-15,30-31H,8-11,27H2,1H3,(H,28,32)
InChIKeyVJJBIZZACGDXHW-UHFFFAOYSA-N
XLogP2.66
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide 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

N-[2-(2-aminoethoxy)ethyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 145379120
N-[2-(2-aminoethoxy)ethyl]-3-hydroxybenzamide
CID 63754284
2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
CID 137481418
3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 131952964
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide
CID 126694581
N-[3-(2-aminoethoxy)propyl]-3-hydroxy-4-methoxybenzamide
CID 106307767
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
CID 63753546
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxybenzamide
CID 82354283
4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 169149845

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide (CID 145400995) is N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide is COC1(c2ccc(C(=O)NCCOCCN)cc2C=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide?
The InChIKey is VJJBIZZACGDXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-33-26(20-5-2-16(12-17(20)15-29)25(32)28-9-11-34-10-8-27)21-6-3-18(30)13-23(21)35-24-14-19(31)4-7-22(24)26/h2-7,12-15,30-31H,8-11,27H2,1H3,(H,28,32).
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide?
N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide has a molecular weight of 478.50 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide is sourced from PubChem (CID 145400995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).