(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

C22H27N5O — CID 95282173

IUPAC(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESC[C@@H](NCc1cccc(OCc2ccccn2)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C22H27N5O/c1-17(22-26-25-21-11-3-2-6-13-27(21)22)24-15-18-8-7-10-20(14-18)28-16-19-9-4-5-12-23-19/h4-5,7-10,12,14,17,24H,2-3,6,11,13,15-16H2,1H3/t17-/m1/s1
InChIKeyRYBJICUSKUMMIC-QGZVFWFLSA-N
MW377.49 g/mol
LogP3.83
Rot. Bonds7

About (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 95282173) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID95282173
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESC[C@@H](NCc1cccc(OCc2ccccn2)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C22H27N5O/c1-17(22-26-25-21-11-3-2-6-13-27(21)22)24-15-18-8-7-10-20(14-18)28-16-19-9-4-5-12-23-19/h4-5,7-10,12,14,17,24H,2-3,6,11,13,15-16H2,1H3/t17-/m1/s1
InChIKeyRYBJICUSKUMMIC-QGZVFWFLSA-N
XLogP3.83
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine with MolForge

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Related Compounds

(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97021698
(1R)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97021699
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 51941240
(1R)-1-(3-methoxyphenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 59803177
(1S)-N-[[2-chloro-6-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 97261638
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315
3-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 86772885
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 96510770
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
3-(pyridin-3-ylmethoxy)-N-[(1R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 97089751

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 95282173) is (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is C[C@@H](NCc1cccc(OCc2ccccn2)c1)c1nnc2n1CCCCC2.
What is the InChIKey of (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is RYBJICUSKUMMIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N5O/c1-17(22-26-25-21-11-3-2-6-13-27(21)22)24-15-18-8-7-10-20(14-18)28-16-19-9-4-5-12-23-19/h4-5,7-10,12,14,17,24H,2-3,6,11,13,15-16H2,1H3/t17-/m1/s1.
What are the key properties of (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 377.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 95282173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).