1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine

About 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine

1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine (PubChem CID 75367117) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name	1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine
PubChem CID	75367117
Molecular Formula	C22H33N3O
Molecular Weight	355.53 g/mol
Exact Mass	355.26
IUPAC Name	1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine
SMILES	COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)C)C=C3C)[nH]c2c1
InChI	InChI=1S/C22H33N3O/c1-14(2)19-10-16(15(3)9-17(19)13-25(4)5)11-22-23-20-8-7-18(26-6)12-21(20)24-22/h7-9,12,14,16-17,19H,10-11,13H2,1-6H3,(H,23,24)/t16-,17-,19-/m0/s1
InChIKey	JVRLOPHAAJEPIB-LNLFQRSKSA-N
XLogP	4.53
TPSA	41.15 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine (CID 75367117) is 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine is COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)C)C=C3C)[nH]c2c1.

What is the InChIKey of 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

The InChIKey is JVRLOPHAAJEPIB-LNLFQRSKSA-N. The full InChI is InChI=1S/C22H33N3O/c1-14(2)19-10-16(15(3)9-17(19)13-25(4)5)11-22-23-20-8-7-18(26-6)12-21(20)24-22/h7-9,12,14,16-17,19H,10-11,13H2,1-6H3,(H,23,24)/t16-,17-,19-/m0/s1.

What are the key properties of 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine has a molecular weight of 355.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S,6S)-4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 75367117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).