(3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane

C11H20N4 — CID 82395272

IUPAC(3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane
SMILESCN1CCCCN[C@@H](Cc2cnc[nH]2)C1
InChIInChI=1S/C11H20N4/c1-15-5-3-2-4-13-11(8-15)6-10-7-12-9-14-10/h7,9,11,13H,2-6,8H2,1H3,(H,12,14)/t11-/m0/s1
InChIKeyBNZYOSYQYPRCAK-NSHDSACASA-N
MW208.31 g/mol
LogP0.64
Rot. Bonds2

About (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane

(3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane (PubChem CID 82395272) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane.

Molecular Properties

Compound Name(3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane
PubChem CID82395272
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC Name(3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane
SMILESCN1CCCCN[C@@H](Cc2cnc[nH]2)C1
InChIInChI=1S/C11H20N4/c1-15-5-3-2-4-13-11(8-15)6-10-7-12-9-14-10/h7,9,11,13H,2-6,8H2,1H3,(H,12,14)/t11-/m0/s1
InChIKeyBNZYOSYQYPRCAK-NSHDSACASA-N
XLogP0.64
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-N-methyl-1-piperidin-2-ylmethanamine
CID 106635288
(3S)-1-tert-butyl-3-(1H-imidazol-5-ylmethyl)piperidine
CID 59880780
1-ethyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11164099
2-(1H-imidazol-5-yl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 68550195
4-(1H-imidazol-5-ylmethyl)piperidine
CID 3035842
5-[(4-methylpiperazin-2-yl)methyl]-1,2-dihydropyrazol-3-one
CID 83847703
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
CID 91647799
1-methyl-3-[(5-propyl-1H-imidazol-2-yl)methyl]piperazine
CID 116881215
4-(1H-imidazol-5-ylmethyl)-1-propan-2-ylpiperidine;dihydrobromide
CID 11210868
5-(10-pyrrolidin-1-yldecyl)-1H-imidazole
CID 11231249
5-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1H-imidazole
CID 59976346
N-(1H-imidazol-5-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 62761735

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane?
The IUPAC name of (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane (CID 82395272) is (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane.
What is the SMILES notation for (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane?
The canonical SMILES for (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane is CN1CCCCN[C@@H](Cc2cnc[nH]2)C1.
What is the InChIKey of (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane?
The InChIKey is BNZYOSYQYPRCAK-NSHDSACASA-N. The full InChI is InChI=1S/C11H20N4/c1-15-5-3-2-4-13-11(8-15)6-10-7-12-9-14-10/h7,9,11,13H,2-6,8H2,1H3,(H,12,14)/t11-/m0/s1.
What are the key properties of (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane?
(3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane has a molecular weight of 208.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-imidazol-5-ylmethyl)-1-methyl-1,4-diazocane is sourced from PubChem (CID 82395272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).