N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide

C30H38N4O2 — CID 166357926

IUPACN-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide
SMILESCN(C)CCn1c(=O)[nH]c2ccc(C(=O)NC(Cc3ccccc3)C34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C30H38N4O2/c1-33(2)10-11-34-26-16-24(8-9-25(26)31-29(34)36)28(35)32-27(15-20-6-4-3-5-7-20)30-17-21-12-22(18-30)14-23(13-21)19-30/h3-9,16,21-23,27H,10-15,17-19H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyONQDNIGDLCMKOM-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.45
Rot. Bonds8

About N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide

N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide (PubChem CID 166357926) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide
PubChem CID166357926
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC NameN-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide
SMILESCN(C)CCn1c(=O)[nH]c2ccc(C(=O)NC(Cc3ccccc3)C34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C30H38N4O2/c1-33(2)10-11-34-26-16-24(8-9-25(26)31-29(34)36)28(35)32-27(15-20-6-4-3-5-7-20)30-17-21-12-22(18-30)14-23(13-21)19-30/h3-9,16,21-23,27H,10-15,17-19H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyONQDNIGDLCMKOM-UHFFFAOYSA-N
XLogP4.45
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide (CID 166357926) is N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide is CN(C)CCn1c(=O)[nH]c2ccc(C(=O)NC(Cc3ccccc3)C34CC5CC(CC(C5)C3)C4)cc21.
What is the InChIKey of N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide?
The InChIKey is ONQDNIGDLCMKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-33(2)10-11-34-26-16-24(8-9-25(26)31-29(34)36)28(35)32-27(15-20-6-4-3-5-7-20)30-17-21-12-22(18-30)14-23(13-21)19-30/h3-9,16,21-23,27H,10-15,17-19H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide?
N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 166357926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).