4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid

C20H28ClN3O4 — CID 162625101

IUPAC4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid
SMILESCCN(CC)CCCC(C)Nc1ccnc2cccc(Cl)c12.O=C(O)C(=O)O
InChIInChI=1S/C18H26ClN3.C2H2O4/c1-4-22(5-2)13-7-8-14(3)21-17-11-12-20-16-10-6-9-15(19)18(16)17;3-1(4)2(5)6/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyDZLATVULAQHXCG-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.97
Rot. Bonds8

About 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid

4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid (PubChem CID 162625101) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid.

Molecular Properties

Compound Name4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid
PubChem CID162625101
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Name4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid
SMILESCCN(CC)CCCC(C)Nc1ccnc2cccc(Cl)c12.O=C(O)C(=O)O
InChIInChI=1S/C18H26ClN3.C2H2O4/c1-4-22(5-2)13-7-8-14(3)21-17-11-12-20-16-10-6-9-15(19)18(16)17;3-1(4)2(5)6/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyDZLATVULAQHXCG-UHFFFAOYSA-N
XLogP3.97
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-chloroquinolin-4-yl)amino]pentyl-(2-hydroxyethyl)amino]ethanol;hydrochloride
CID 154725886
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
(4R)-4-N-(6,8-dichloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 92856046
CID 134081808
CID 134081808
4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 104835675
4-N-[(2S)-5-(diethylamino)pentan-2-yl]quinoline-4,6-diamine
CID 129362155
1-N,1-N-diethyl-4-N-(7-ethylquinolin-4-yl)pentane-1,4-diamine
CID 170239569
4-N-(7-bromoquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
CID 21150567
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid?
The IUPAC name of 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid (CID 162625101) is 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid.
What is the SMILES notation for 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid?
The canonical SMILES for 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid is CCN(CC)CCCC(C)Nc1ccnc2cccc(Cl)c12.O=C(O)C(=O)O.
What is the InChIKey of 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid?
The InChIKey is DZLATVULAQHXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3.C2H2O4/c1-4-22(5-2)13-7-8-14(3)21-17-11-12-20-16-10-6-9-15(19)18(16)17;3-1(4)2(5)6/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid?
4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid has a molecular weight of 409.91 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;oxalic acid is sourced from PubChem (CID 162625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).