N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide

C26H29N7O4 — CID 142583069

IUPACN,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide
SMILESN/N=C(/C(c1ccoc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H29N7O4/c27-30-25(33(28)19-5-6-22-23(15-19)37-14-13-36-22)24(17-9-12-35-16-17)31-10-7-18(8-11-31)32-21-4-2-1-3-20(21)29-26(32)34/h1-6,9,12,15-16,18,24H,7-8,10-11,13-14,27-28H2,(H,29,34)/b30-25-
InChIKeyKWSOFUVVSXQYLM-JVCXMKTPSA-N
MW503.56 g/mol
LogP2.72
Rot. Bonds5

About N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide

N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide (PubChem CID 142583069) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide
PubChem CID142583069
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC NameN,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide
SMILESN/N=C(/C(c1ccoc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H29N7O4/c27-30-25(33(28)19-5-6-22-23(15-19)37-14-13-36-22)24(17-9-12-35-16-17)31-10-7-18(8-11-31)32-21-4-2-1-3-20(21)29-26(32)34/h1-6,9,12,15-16,18,24H,7-8,10-11,13-14,27-28H2,(H,29,34)/b30-25-
InChIKeyKWSOFUVVSXQYLM-JVCXMKTPSA-N
XLogP2.72
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide?
The IUPAC name of N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide (CID 142583069) is N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide?
The canonical SMILES for N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide is N/N=C(/C(c1ccoc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide?
The InChIKey is KWSOFUVVSXQYLM-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H29N7O4/c27-30-25(33(28)19-5-6-22-23(15-19)37-14-13-36-22)24(17-9-12-35-16-17)31-10-7-18(8-11-31)32-21-4-2-1-3-20(21)29-26(32)34/h1-6,9,12,15-16,18,24H,7-8,10-11,13-14,27-28H2,(H,29,34)/b30-25-.
What are the key properties of N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide?
N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide has a molecular weight of 503.56 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethanimidamide is sourced from PubChem (CID 142583069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).