N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline

C21H19N5 — CID 135542664

IUPACN,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
SMILESCN(C)c1ccc(C2=NNC(c3cccnc3)=Nc3ccccc32)cc1
InChIInChI=1S/C21H19N5/c1-26(2)17-11-9-15(10-12-17)20-18-7-3-4-8-19(18)23-21(25-24-20)16-6-5-13-22-14-16/h3-14H,1-2H3,(H,23,25)
InChIKeyXGMDBNUIUCBQGG-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.58
Rot. Bonds3

About N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline

N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline (PubChem CID 135542664) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
PubChem CID135542664
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC NameN,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
SMILESCN(C)c1ccc(C2=NNC(c3cccnc3)=Nc3ccccc32)cc1
InChIInChI=1S/C21H19N5/c1-26(2)17-11-9-15(10-12-17)20-18-7-3-4-8-19(18)23-21(25-24-20)16-6-5-13-22-14-16/h3-14H,1-2H3,(H,23,25)
InChIKeyXGMDBNUIUCBQGG-UHFFFAOYSA-N
XLogP3.58
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135408264
2-(4-tert-butylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425806
2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425808
N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135399357
5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425812
5-(4-chlorophenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425974
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
7-ethyl-2-pyridin-3-yl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425730
4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline
CID 135465324
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline (CID 135542664) is N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline is CN(C)c1ccc(C2=NNC(c3cccnc3)=Nc3ccccc32)cc1.
What is the InChIKey of N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
The InChIKey is XGMDBNUIUCBQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-26(2)17-11-9-15(10-12-17)20-18-7-3-4-8-19(18)23-21(25-24-20)16-6-5-13-22-14-16/h3-14H,1-2H3,(H,23,25).
What are the key properties of N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline has a molecular weight of 341.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2-pyridin-3-yl-3H-1,3,4-benzotriazepin-5-yl)aniline is sourced from PubChem (CID 135542664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).