N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide

C35H42N6O3 — CID 15453791

IUPACN-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H42N6O3/c1-4-43-24-30-39-31-32(28-14-8-9-15-29(28)38-34(31)36)41(30)21-11-10-20-37-35(42)27-18-16-26(17-19-27)33(44-23-22-40(2)3)25-12-6-5-7-13-25/h5-9,12-19,33H,4,10-11,20-24H2,1-3H3,(H2,36,38)(H,37,42)
InChIKeyUNUUVKHQZFECNR-UHFFFAOYSA-N
MW594.76 g/mol
LogP5.58
Rot. Bonds15

About N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide

N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide (PubChem CID 15453791) has the molecular formula C35H42N6O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
PubChem CID15453791
Molecular FormulaC35H42N6O3
Molecular Weight594.76 g/mol
Exact Mass594.33
IUPAC NameN-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H42N6O3/c1-4-43-24-30-39-31-32(28-14-8-9-15-29(28)38-34(31)36)41(30)21-11-10-20-37-35(42)27-18-16-26(17-19-27)33(44-23-22-40(2)3)25-12-6-5-7-13-25/h5-9,12-19,33H,4,10-11,20-24H2,1-3H3,(H2,36,38)(H,37,42)
InChIKeyUNUUVKHQZFECNR-UHFFFAOYSA-N
XLogP5.58
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The IUPAC name of N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide (CID 15453791) is N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide.
What is the SMILES notation for N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The canonical SMILES for N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide is CCOCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The InChIKey is UNUUVKHQZFECNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O3/c1-4-43-24-30-39-31-32(28-14-8-9-15-29(28)38-34(31)36)41(30)21-11-10-20-37-35(42)27-18-16-26(17-19-27)33(44-23-22-40(2)3)25-12-6-5-7-13-25/h5-9,12-19,33H,4,10-11,20-24H2,1-3H3,(H2,36,38)(H,37,42).
What are the key properties of N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide has a molecular weight of 594.76 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide is sourced from PubChem (CID 15453791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).