2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid

C25H32N4O2 — CID 3026907

IUPAC2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid
SMILESCCN(CC)CCCC(C)Nc1ccnc2cc(Nc3ccccc3C(=O)O)ccc12
InChIInChI=1S/C25H32N4O2/c1-4-29(5-2)16-8-9-18(3)27-23-14-15-26-24-17-19(12-13-20(23)24)28-22-11-7-6-10-21(22)25(30)31/h6-7,10-15,17-18,28H,4-5,8-9,16H2,1-3H3,(H,26,27)(H,30,31)
InChIKeyDUGZUZIUZIAJSY-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.60
Rot. Bonds11

About 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid

2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid (PubChem CID 3026907) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid
PubChem CID3026907
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid
SMILESCCN(CC)CCCC(C)Nc1ccnc2cc(Nc3ccccc3C(=O)O)ccc12
InChIInChI=1S/C25H32N4O2/c1-4-29(5-2)16-8-9-18(3)27-23-14-15-26-24-17-19(12-13-20(23)24)28-22-11-7-6-10-21(22)25(30)31/h6-7,10-15,17-18,28H,4-5,8-9,16H2,1-3H3,(H,26,27)(H,30,31)
InChIKeyDUGZUZIUZIAJSY-UHFFFAOYSA-N
XLogP5.60
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid (CID 3026907) is 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid is CCN(CC)CCCC(C)Nc1ccnc2cc(Nc3ccccc3C(=O)O)ccc12.
What is the InChIKey of 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid?
The InChIKey is DUGZUZIUZIAJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-4-29(5-2)16-8-9-18(3)27-23-14-15-26-24-17-19(12-13-20(23)24)28-22-11-7-6-10-21(22)25(30)31/h6-7,10-15,17-18,28H,4-5,8-9,16H2,1-3H3,(H,26,27)(H,30,31).
What are the key properties of 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid?
2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid has a molecular weight of 420.56 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(diethylamino)pentan-2-ylamino]quinolin-7-yl]amino]benzoic acid is sourced from PubChem (CID 3026907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).