2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide

C31H38N4O — CID 69065439

IUPAC2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccccc3)ccc12
InChIInChI=1S/C31H38N4O/c36-30(20-31-17-23-14-24(18-31)16-25(15-23)19-31)35-28-9-4-8-27-26(28)10-11-29(34-27)33-13-5-12-32-21-22-6-2-1-3-7-22/h1-4,6-11,23-25,32H,5,12-21H2,(H,33,34)(H,35,36)
InChIKeyFQLPGJYTVDKMLB-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.37
Rot. Bonds10

About 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide (PubChem CID 69065439) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide
PubChem CID69065439
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccccc3)ccc12
InChIInChI=1S/C31H38N4O/c36-30(20-31-17-23-14-24(18-31)16-25(15-23)19-31)35-28-9-4-8-27-26(28)10-11-29(34-27)33-13-5-12-32-21-22-6-2-1-3-7-22/h1-4,6-11,23-25,32H,5,12-21H2,(H,33,34)(H,35,36)
InChIKeyFQLPGJYTVDKMLB-UHFFFAOYSA-N
XLogP6.37
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
CID 69065834
2-(1-adamantyl)-N-[2-[3-(2-ethylbutylamino)propylamino]quinolin-5-yl]acetamide
CID 69071942
2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide
CID 71034487
2-(1-adamantyl)-N-[2-[2-(heptylamino)ethylamino]quinolin-5-yl]acetamide
CID 10288775
2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide
CID 69071957
2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide
CID 10128120
2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide
CID 69071967
N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide
CID 70971835
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
2-(1-adamantyl)-N-[2-[2-aminoethyl(2-hydroxyethyl)amino]quinolin-5-yl]acetamide
CID 10127096
2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride
CID 69071923
2-(1-adamantyl)-N-(2-chlorophenyl)acetamide
CID 4563797

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide (CID 69065439) is 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCNCc3ccccc3)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide?
The InChIKey is FQLPGJYTVDKMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O/c36-30(20-31-17-23-14-24(18-31)16-25(15-23)19-31)35-28-9-4-8-27-26(28)10-11-29(34-27)33-13-5-12-32-21-22-6-2-1-3-7-22/h1-4,6-11,23-25,32H,5,12-21H2,(H,33,34)(H,35,36).
What are the key properties of 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide has a molecular weight of 482.67 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide is sourced from PubChem (CID 69065439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).