(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate

C14H24N4O3 — CID 67946488

IUPAC(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate
SMILESCO[C@H]1CN(Cc2nc3ccccc3[nH]2)CC[C@H]1N.O.O
InChIInChI=1S/C14H20N4O.2H2O/c1-19-13-8-18(7-6-10(13)15)9-14-16-11-4-2-3-5-12(11)17-14;;/h2-5,10,13H,6-9,15H2,1H3,(H,16,17);2*1H2/t10-,13+;;/m1../s1
InChIKeyABXYGEIVBMJTGS-SRSVFUAYSA-N
MW296.37 g/mol
LogP-0.54
Rot. Bonds3

About (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate

(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate (PubChem CID 67946488) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate.

Molecular Properties

Compound Name(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate
PubChem CID67946488
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate
SMILESCO[C@H]1CN(Cc2nc3ccccc3[nH]2)CC[C@H]1N.O.O
InChIInChI=1S/C14H20N4O.2H2O/c1-19-13-8-18(7-6-10(13)15)9-14-16-11-4-2-3-5-12(11)17-14;;/h2-5,10,13H,6-9,15H2,1H3,(H,16,17);2*1H2/t10-,13+;;/m1../s1
InChIKeyABXYGEIVBMJTGS-SRSVFUAYSA-N
XLogP-0.54
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56900906
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
(4aR,8aS)-6-(1H-benzimidazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;dihydrochloride
CID 154924128
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553813
2-[[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126891986

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate?
The IUPAC name of (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate (CID 67946488) is (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate.
What is the SMILES notation for (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate?
The canonical SMILES for (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate is CO[C@H]1CN(Cc2nc3ccccc3[nH]2)CC[C@H]1N.O.O.
What is the InChIKey of (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate?
The InChIKey is ABXYGEIVBMJTGS-SRSVFUAYSA-N. The full InChI is InChI=1S/C14H20N4O.2H2O/c1-19-13-8-18(7-6-10(13)15)9-14-16-11-4-2-3-5-12(11)17-14;;/h2-5,10,13H,6-9,15H2,1H3,(H,16,17);2*1H2/t10-,13+;;/m1../s1.
What are the key properties of (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate?
(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate has a molecular weight of 296.37 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate is sourced from PubChem (CID 67946488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).