N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline

C20H29N5 — CID 71989027

IUPACN,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline
SMILESCN(C)c1ccccc1CN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H29N5/c1-23(2)17-10-6-5-9-16(17)15-24-13-8-11-18(24)20-22-21-19-12-4-3-7-14-25(19)20/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3
InChIKeyOTZBVINEOVIXAW-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.41
Rot. Bonds4

About N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline

N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline (PubChem CID 71989027) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline
PubChem CID71989027
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC NameN,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline
SMILESCN(C)c1ccccc1CN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H29N5/c1-23(2)17-10-6-5-9-16(17)15-24-13-8-11-18(24)20-22-21-19-12-4-3-7-14-25(19)20/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3
InChIKeyOTZBVINEOVIXAW-UHFFFAOYSA-N
XLogP3.41
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline with MolForge

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Related Compounds

2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
3-[1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 56794010
4-bromo-5-methyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 176577555
3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 102557998
N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 78830545
3-methyl-2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949480
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
CID 94098662
3-[(2S)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 92621518
2-[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethoxy]ethanol
CID 111439501
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508
3-[1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262938

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline?
The IUPAC name of N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline (CID 71989027) is N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline?
The canonical SMILES for N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline is CN(C)c1ccccc1CN1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline?
The InChIKey is OTZBVINEOVIXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-23(2)17-10-6-5-9-16(17)15-24-13-8-11-18(24)20-22-21-19-12-4-3-7-14-25(19)20/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline?
N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline has a molecular weight of 339.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline is sourced from PubChem (CID 71989027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).