[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

C21H30N4O2 — CID 154817199

IUPAC[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
SMILESCO[C@@H]1CC[C@H](C(=O)N2CCC(c3nc4c(C)cccc4[nH]3)CC2)C[C@H]1N
InChIInChI=1S/C21H30N4O2/c1-13-4-3-5-17-19(13)24-20(23-17)14-8-10-25(11-9-14)21(26)15-6-7-18(27-2)16(22)12-15/h3-5,14-16,18H,6-12,22H2,1-2H3,(H,23,24)/t15-,16+,18+/m0/s1
InChIKeyVWSCIJHYXHKGIL-LZLYRXPVSA-N
MW370.50 g/mol
LogP2.72
Rot. Bonds3

About [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone (PubChem CID 154817199) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
PubChem CID154817199
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
SMILESCO[C@@H]1CC[C@H](C(=O)N2CCC(c3nc4c(C)cccc4[nH]3)CC2)C[C@H]1N
InChIInChI=1S/C21H30N4O2/c1-13-4-3-5-17-19(13)24-20(23-17)14-8-10-25(11-9-14)21(26)15-6-7-18(27-2)16(22)12-15/h3-5,14-16,18H,6-12,22H2,1-2H3,(H,23,24)/t15-,16+,18+/m0/s1
InChIKeyVWSCIJHYXHKGIL-LZLYRXPVSA-N
XLogP2.72
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone (CID 154817199) is [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone is CO[C@@H]1CC[C@H](C(=O)N2CCC(c3nc4c(C)cccc4[nH]3)CC2)C[C@H]1N.
What is the InChIKey of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is VWSCIJHYXHKGIL-LZLYRXPVSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-13-4-3-5-17-19(13)24-20(23-17)14-8-10-25(11-9-14)21(26)15-6-7-18(27-2)16(22)12-15/h3-5,14-16,18H,6-12,22H2,1-2H3,(H,23,24)/t15-,16+,18+/m0/s1.
What are the key properties of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 370.50 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 154817199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).