1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid

C22H29N5O5 — CID 66765685

IUPAC1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1OCCCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25N5O.C4H4O4/c1-2-3-10-15-22-16-17(23(15)24-12-7-6-11-19)13-8-4-5-9-14(13)21-18(16)20;5-3(6)1-2-4(7)8/h4-5,8-9H,2-3,6-7,10-12,19H2,1H3,(H2,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXTMUZOJPUCWVLY-WLHGVMLRSA-N
MW443.50 g/mol
LogP2.39
Rot. Bonds10

About 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid

1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid (PubChem CID 66765685) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid
PubChem CID66765685
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1OCCCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25N5O.C4H4O4/c1-2-3-10-15-22-16-17(23(15)24-12-7-6-11-19)13-8-4-5-9-14(13)21-18(16)20;5-3(6)1-2-4(7)8/h4-5,8-9H,2-3,6-7,10-12,19H2,1H3,(H2,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXTMUZOJPUCWVLY-WLHGVMLRSA-N
XLogP2.39
TPSA166.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate
CID 130233004
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]octadecanamide
CID 151097826
4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl carbamate;2,2-dimethylpentane
CID 144759222
S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate
CID 166661227
benzyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate;ethane
CID 154666644
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-6-hydrazinylpyridine-3-carboxamide
CID 141350943
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 123998715
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxyethoxy]ethyl]-4-tridecoxybutanamide
CID 142540673
2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
CID 154666615
1-(4-aminobutoxy)-2-butyl-7-diethylphosphanyloxyimidazo[4,5-c]quinolin-4-amine
CID 175249454
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxyethoxy]ethyl]-4-tetradecylsulfanylbutanamide
CID 150695093
N-[4-[2-butyl-4-(dimethylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]propanamide
CID 130232255

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid?
The IUPAC name of 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid (CID 66765685) is 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid is CCCCc1nc2c(N)nc3ccccc3c2n1OCCCCN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid?
The InChIKey is XTMUZOJPUCWVLY-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H25N5O.C4H4O4/c1-2-3-10-15-22-16-17(23(15)24-12-7-6-11-19)13-8-4-5-9-14(13)21-18(16)20;5-3(6)1-2-4(7)8/h4-5,8-9H,2-3,6-7,10-12,19H2,1H3,(H2,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid?
1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid has a molecular weight of 443.50 g/mol, XLogP of 2.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 66765685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).