4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol

C23H33N5O — CID 3292638

IUPAC4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(Nc2nc3ccccc3[nH]2)cc(CN(CC)CC)c1O
InChIInChI=1S/C23H33N5O/c1-5-27(6-2)15-17-13-19(14-18(22(17)29)16-28(7-3)8-4)24-23-25-20-11-9-10-12-21(20)26-23/h9-14,29H,5-8,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyFBCPDXPDXMGGKS-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.70
Rot. Bonds10

About 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol

4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol (PubChem CID 3292638) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol
PubChem CID3292638
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(Nc2nc3ccccc3[nH]2)cc(CN(CC)CC)c1O
InChIInChI=1S/C23H33N5O/c1-5-27(6-2)15-17-13-19(14-18(22(17)29)16-28(7-3)8-4)24-23-25-20-11-9-10-12-21(20)26-23/h9-14,29H,5-8,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyFBCPDXPDXMGGKS-UHFFFAOYSA-N
XLogP4.70
TPSA67.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol?
The IUPAC name of 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol (CID 3292638) is 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol?
The canonical SMILES for 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol is CCN(CC)Cc1cc(Nc2nc3ccccc3[nH]2)cc(CN(CC)CC)c1O.
What is the InChIKey of 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol?
The InChIKey is FBCPDXPDXMGGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-5-27(6-2)15-17-13-19(14-18(22(17)29)16-28(7-3)8-4)24-23-25-20-11-9-10-12-21(20)26-23/h9-14,29H,5-8,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol?
4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol has a molecular weight of 395.55 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylamino)-2,6-bis(diethylaminomethyl)phenol is sourced from PubChem (CID 3292638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).