benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate

C23H26N2O4 — CID 155061664

IUPACbenzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate
SMILESO=C(CCCOCC(O)CNc1ccc2ncccc2c1)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-21(15-25-20-10-11-22-19(14-20)8-4-12-24-22)17-28-13-5-9-23(27)29-16-18-6-2-1-3-7-18/h1-4,6-8,10-12,14,21,25-26H,5,9,13,15-17H2
InChIKeyGKLXXUYKZZBLKI-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.55
Rot. Bonds11

About benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate

benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate (PubChem CID 155061664) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate.

Molecular Properties

Compound Namebenzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate
PubChem CID155061664
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate
SMILESO=C(CCCOCC(O)CNc1ccc2ncccc2c1)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-21(15-25-20-10-11-22-19(14-20)8-4-12-24-22)17-28-13-5-9-23(27)29-16-18-6-2-1-3-7-18/h1-4,6-8,10-12,14,21,25-26H,5,9,13,15-17H2
InChIKeyGKLXXUYKZZBLKI-UHFFFAOYSA-N
XLogP3.55
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate
CID 134368666
1-(2-methoxyethoxy)-3-(naphthalen-2-ylamino)propan-2-ol
CID 106989395
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
CID 11155508
(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate
CID 138544887
benzyl N-(2,3-dihydroxy-3-quinolin-7-ylpropyl)carbamate
CID 171856144
methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate
CID 175954688
benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
methyl 4-quinolin-6-ylbutanoate
CID 116997352
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
N-quinolin-6-ylbenzamide
CID 833617

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate?
The IUPAC name of benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate (CID 155061664) is benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate.
What is the SMILES notation for benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate?
The canonical SMILES for benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate is O=C(CCCOCC(O)CNc1ccc2ncccc2c1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate?
The InChIKey is GKLXXUYKZZBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-21(15-25-20-10-11-22-19(14-20)8-4-12-24-22)17-28-13-5-9-23(27)29-16-18-6-2-1-3-7-18/h1-4,6-8,10-12,14,21,25-26H,5,9,13,15-17H2.
What are the key properties of benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate?
benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate has a molecular weight of 394.47 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate is sourced from PubChem (CID 155061664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).