1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone

C25H35N4O2+ — CID 7060423

IUPAC1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
SMILESNc1n(CCN2CCOCC2)c2ccccc2[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34N4O2/c26-24-28(6-5-27-7-9-31-10-8-27)21-3-1-2-4-22(21)29(24)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h1-4,18-20,26H,5-17H2/p+1
InChIKeyKDTNBYIYXDPGDN-UHFFFAOYSA-O
MW423.58 g/mol
LogP2.63
Rot. Bonds6

About 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone

1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone (PubChem CID 7060423) has the molecular formula C25H35N4O2+ and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
PubChem CID7060423
Molecular FormulaC25H35N4O2+
Molecular Weight423.58 g/mol
Exact Mass423.28
IUPAC Name1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
SMILESNc1n(CCN2CCOCC2)c2ccccc2[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34N4O2/c26-24-28(6-5-27-7-9-31-10-8-27)21-3-1-2-4-22(21)29(24)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h1-4,18-20,26H,5-17H2/p+1
InChIKeyKDTNBYIYXDPGDN-UHFFFAOYSA-O
XLogP2.63
TPSA64.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
CID 14772822
2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7060424
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
CID 72549631
(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965426
N-(1-adamantylmethyl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66783944
2-morpholin-4-yl-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161318
2-morpholin-4-yl-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanone
CID 98161319
2-morpholin-4-yl-1-(1-tricyclo[4.3.1.13,8]undecanyl)ethanone
CID 2874634
N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 2862149
1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one
CID 159570158
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 43997067

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone (CID 7060423) is 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone is Nc1n(CCN2CCOCC2)c2ccccc2[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone?
The InChIKey is KDTNBYIYXDPGDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N4O2/c26-24-28(6-5-27-7-9-31-10-8-27)21-3-1-2-4-22(21)29(24)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h1-4,18-20,26H,5-17H2/p+1.
What are the key properties of 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone?
1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone has a molecular weight of 423.58 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 7060423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).