N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine

C22H20ClN3S — CID 118729706

IUPACN'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCc3ccc(-c4ccccc4)s3)ccnc2c1
InChIInChI=1S/C22H20ClN3S/c23-17-6-8-19-20(10-11-25-21(19)14-17)26-13-12-24-15-18-7-9-22(27-18)16-4-2-1-3-5-16/h1-11,14,24H,12-13,15H2,(H,25,26)
InChIKeyLMIDCEBOOAXQJD-UHFFFAOYSA-N
MW393.94 g/mol
LogP5.82
Rot. Bonds7

About N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine

N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine (PubChem CID 118729706) has the molecular formula C22H20ClN3S and a molecular weight of 393.94 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
PubChem CID118729706
Molecular FormulaC22H20ClN3S
Molecular Weight393.94 g/mol
Exact Mass393.11
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCc3ccc(-c4ccccc4)s3)ccnc2c1
InChIInChI=1S/C22H20ClN3S/c23-17-6-8-19-20(10-11-25-21(19)14-17)26-13-12-24-15-18-7-9-22(27-18)16-4-2-1-3-5-16/h1-11,14,24H,12-13,15H2,(H,25,26)
InChIKeyLMIDCEBOOAXQJD-UHFFFAOYSA-N
XLogP5.82
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 118728629
N'-(7-chloroquinolin-4-yl)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]propane-1,3-diamine
CID 118728615
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155513408
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 100776891
N'-(7-chloroquinolin-4-yl)-N-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 102583966
CID 66549609
CID 66549609
N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine
CID 71594262
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 45263890
N-butyl-7-chloroquinolin-4-amine
CID 10037042
7-chloro-N-[2-[2-[2-(pyridin-4-ylmethylamino)ethoxy]ethoxy]ethyl]quinolin-4-amine
CID 51041299

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine (CID 118729706) is N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine is Clc1ccc2c(NCCNCc3ccc(-c4ccccc4)s3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is LMIDCEBOOAXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3S/c23-17-6-8-19-20(10-11-25-21(19)14-17)26-13-12-24-15-18-7-9-22(27-18)16-4-2-1-3-5-16/h1-11,14,24H,12-13,15H2,(H,25,26).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine?
N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 393.94 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 118729706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).