N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine

C25H37N3O — CID 78150119

IUPACN-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine
SMILESCC1=CC(CNC2CCOCC2)C(C(C)C)CC1Cc1nc2ccccc2n1C
InChIInChI=1S/C25H37N3O/c1-17(2)22-14-19(15-25-27-23-7-5-6-8-24(23)28(25)4)18(3)13-20(22)16-26-21-9-11-29-12-10-21/h5-8,13,17,19-22,26H,9-12,14-16H2,1-4H3
InChIKeyNSEXHWYBMBDYDO-UHFFFAOYSA-N
MW395.59 g/mol
LogP4.74
Rot. Bonds6

About N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine

N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine (PubChem CID 78150119) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine
PubChem CID78150119
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC NameN-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine
SMILESCC1=CC(CNC2CCOCC2)C(C(C)C)CC1Cc1nc2ccccc2n1C
InChIInChI=1S/C25H37N3O/c1-17(2)22-14-19(15-25-27-23-7-5-6-8-24(23)28(25)4)18(3)13-20(22)16-26-21-9-11-29-12-10-21/h5-8,13,17,19-22,26H,9-12,14-16H2,1-4H3
InChIKeyNSEXHWYBMBDYDO-UHFFFAOYSA-N
XLogP4.74
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]piperidin-1-yl]ethanone
CID 71693074
N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]morpholine-4-carboxamide
CID 78150114
N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 71693064
N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
CID 78150111
N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
CID 71693067
2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150110
N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide
CID 78150121
N-[(1-methylbenzimidazol-2-yl)methyl]oxan-4-amine
CID 63001270
N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-1-methylpiperidin-4-amine
CID 162798741
N-[[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine
CID 78150258
2-(1-methylbenzimidazol-2-yl)-1-(oxan-4-yl)ethanol
CID 79753334
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-(oxan-4-yl)propanamide
CID 91918229

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
The IUPAC name of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine (CID 78150119) is N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
The canonical SMILES for N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine is CC1=CC(CNC2CCOCC2)C(C(C)C)CC1Cc1nc2ccccc2n1C.
What is the InChIKey of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
The InChIKey is NSEXHWYBMBDYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c1-17(2)22-14-19(15-25-27-23-7-5-6-8-24(23)28(25)4)18(3)13-20(22)16-26-21-9-11-29-12-10-21/h5-8,13,17,19-22,26H,9-12,14-16H2,1-4H3.
What are the key properties of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine?
N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine has a molecular weight of 395.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]oxan-4-amine is sourced from PubChem (CID 78150119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).