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

C20H28ClN5 — CID 71905766

IUPACN-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESClc1cccc(N2CCCC2)c1CNCCc1nnc2n1CCCCC2
InChIInChI=1S/C20H28ClN5/c21-17-7-6-8-18(25-12-4-5-13-25)16(17)15-22-11-10-20-24-23-19-9-2-1-3-14-26(19)20/h6-8,22H,1-5,9-15H2
InChIKeyKEBWFXLAGJTNMF-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.59
Rot. Bonds6

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

N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 71905766) has the molecular formula C20H28ClN5 and a molecular weight of 373.93 g/mol. Its IUPAC name is N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID71905766
Molecular FormulaC20H28ClN5
Molecular Weight373.93 g/mol
Exact Mass373.20
IUPAC NameN-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESClc1cccc(N2CCCC2)c1CNCCc1nnc2n1CCCCC2
InChIInChI=1S/C20H28ClN5/c21-17-7-6-8-18(25-12-4-5-13-25)16(17)15-22-11-10-20-24-23-19-9-2-1-3-14-26(19)20/h6-8,22H,1-5,9-15H2
InChIKeyKEBWFXLAGJTNMF-UHFFFAOYSA-N
XLogP3.59
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
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N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63566563
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111946
N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111957
2-chloro-6-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077638
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]cyclopropanamine
CID 43280283
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111357910
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111197575
1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
CID 60544393
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 71905766) is N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is Clc1cccc(N2CCCC2)c1CNCCc1nnc2n1CCCCC2.
What is the InChIKey of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is KEBWFXLAGJTNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5/c21-17-7-6-8-18(25-12-4-5-13-25)16(17)15-22-11-10-20-24-23-19-9-2-1-3-14-26(19)20/h6-8,22H,1-5,9-15H2.
What are the key properties of N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 373.93 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 71905766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).