N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine

C23H28N4O2 — CID 58229127

IUPACN-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine
SMILESNCC(Nc1ccc2nc[nH]c2c1)c1ccc(C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H28N4O2/c24-14-22(27-19-5-6-20-21(13-19)26-15-25-20)18-3-1-16(2-4-18)17-7-9-23(10-8-17)28-11-12-29-23/h1-6,13,15,17,22,27H,7-12,14,24H2,(H,25,26)
InChIKeyYVHCTCYHTKTJII-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.08
Rot. Bonds5

About N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine

N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine (PubChem CID 58229127) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine
PubChem CID58229127
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine
SMILESNCC(Nc1ccc2nc[nH]c2c1)c1ccc(C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H28N4O2/c24-14-22(27-19-5-6-20-21(13-19)26-15-25-20)18-3-1-16(2-4-18)17-7-9-23(10-8-17)28-11-12-29-23/h1-6,13,15,17,22,27H,7-12,14,24H2,(H,25,26)
InChIKeyYVHCTCYHTKTJII-UHFFFAOYSA-N
XLogP4.08
TPSA85.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine (CID 58229127) is N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine is NCC(Nc1ccc2nc[nH]c2c1)c1ccc(C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine?
The InChIKey is YVHCTCYHTKTJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c24-14-22(27-19-5-6-20-21(13-19)26-15-25-20)18-3-1-16(2-4-18)17-7-9-23(10-8-17)28-11-12-29-23/h1-6,13,15,17,22,27H,7-12,14,24H2,(H,25,26).
What are the key properties of N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine?
N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine has a molecular weight of 392.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 58229127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).