(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine

C19H36N6 — CID 95046771

IUPAC(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine
SMILESC[C@@H](CN(C)C)N1CCC(n2cc(CN3CCCCCC3)nn2)CC1
InChIInChI=1S/C19H36N6/c1-17(14-22(2)3)24-12-8-19(9-13-24)25-16-18(20-21-25)15-23-10-6-4-5-7-11-23/h16-17,19H,4-15H2,1-3H3/t17-/m0/s1
InChIKeyZXPWCWHIXPBMIL-KRWDZBQOSA-N
MW348.54 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine

(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 95046771) has the molecular formula C19H36N6 and a molecular weight of 348.54 g/mol. Its IUPAC name is (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID95046771
Molecular FormulaC19H36N6
Molecular Weight348.54 g/mol
Exact Mass348.30
IUPAC Name(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine
SMILESC[C@@H](CN(C)C)N1CCC(n2cc(CN3CCCCCC3)nn2)CC1
InChIInChI=1S/C19H36N6/c1-17(14-22(2)3)24-12-8-19(9-13-24)25-16-18(20-21-25)15-23-10-6-4-5-7-11-23/h16-17,19H,4-15H2,1-3H3/t17-/m0/s1
InChIKeyZXPWCWHIXPBMIL-KRWDZBQOSA-N
XLogP2.24
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methylhexan-2-yl)-4-(4-propyltriazol-1-yl)piperidine
CID 46991942
N-[[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]methyl]propan-2-amine
CID 171743056
4-[4-(1,4-diazepan-1-ylmethyl)triazol-1-yl]-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
CID 30882220
(2R)-1-[1-[1-[3-(azepan-1-yl)-2,2-dimethylpropyl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 95046606
(2-methyloxolan-2-yl)-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154890418
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
[(1S,2R)-2-butylcyclopropyl]-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171687025
1-[4-(4-butyltriazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 46994542
(2R)-1-[1-[1-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 31161314
4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane
CID 130678061
3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 154888534
4-(bromomethyl)-1-cycloheptyltriazole
CID 82930345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine (CID 95046771) is (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine is C[C@@H](CN(C)C)N1CCC(n2cc(CN3CCCCCC3)nn2)CC1.
What is the InChIKey of (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is ZXPWCWHIXPBMIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H36N6/c1-17(14-22(2)3)24-12-8-19(9-13-24)25-16-18(20-21-25)15-23-10-6-4-5-7-11-23/h16-17,19H,4-15H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine?
(2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 348.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(azepan-1-ylmethyl)triazol-1-yl]piperidin-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 95046771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).