N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine

C22H23N3S — CID 90710081

IUPACN'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine
SMILESCC(NCCCNc1ccc2ccccc2n1)c1csc2ccccc12
InChIInChI=1S/C22H23N3S/c1-16(19-15-26-21-10-5-3-8-18(19)21)23-13-6-14-24-22-12-11-17-7-2-4-9-20(17)25-22/h2-5,7-12,15-16,23H,6,13-14H2,1H3,(H,24,25)
InChIKeyMWBUUCVANYACJX-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.60
Rot. Bonds7

About N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine

N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine (PubChem CID 90710081) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine
PubChem CID90710081
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC NameN'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine
SMILESCC(NCCCNc1ccc2ccccc2n1)c1csc2ccccc12
InChIInChI=1S/C22H23N3S/c1-16(19-15-26-21-10-5-3-8-18(19)21)23-13-6-14-24-22-12-11-17-7-2-4-9-20(17)25-22/h2-5,7-12,15-16,23H,6,13-14H2,1H3,(H,24,25)
InChIKeyMWBUUCVANYACJX-UHFFFAOYSA-N
XLogP5.60
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine with MolForge

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Related Compounds

N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
CID 68818161
N-dodecylquinolin-2-amine
CID 160510159
1-N-quinolin-2-ylbutane-1,3-diamine
CID 63251635
N-cyclopropyl-N'-quinolin-2-ylpropane-1,3-diamine
CID 43599624
3-(quinolin-2-ylamino)propan-1-ol
CID 581988
N-[1-(1-benzothiophen-3-yl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 68816836
(Z)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-4,4-dimethylpent-2-en-1-amine
CID 70834312
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]quinolin-2-amine
CID 133292561
1-(1-benzothiophen-3-yl)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]ethanamine
CID 166229376
N-(3-phenoxypropyl)quinolin-2-amine
CID 60678079
2-[2-hydroxyethyl-[3-(quinolin-2-ylamino)propyl]amino]ethanol
CID 21424676
1-(1-benzothiophen-3-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 167790798

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine (CID 90710081) is N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine is CC(NCCCNc1ccc2ccccc2n1)c1csc2ccccc12.
What is the InChIKey of N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine?
The InChIKey is MWBUUCVANYACJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-16(19-15-26-21-10-5-3-8-18(19)21)23-13-6-14-24-22-12-11-17-7-2-4-9-20(17)25-22/h2-5,7-12,15-16,23H,6,13-14H2,1H3,(H,24,25).
What are the key properties of N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine?
N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine has a molecular weight of 361.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 90710081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).