N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine

C29H34ClN5O2 — CID 23625601

IUPACN'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine
SMILESCC(NCCCCNc1ccnc2cc(Cl)ccc12)c1nc(Cc2ccccc2)c(N2CCOCC2)o1
InChIInChI=1S/C29H34ClN5O2/c1-21(31-12-5-6-13-32-25-11-14-33-26-20-23(30)9-10-24(25)26)28-34-27(19-22-7-3-2-4-8-22)29(37-28)35-15-17-36-18-16-35/h2-4,7-11,14,20-21,31H,5-6,12-13,15-19H2,1H3,(H,32,33)
InChIKeyNHPJKBQBCRAMLO-UHFFFAOYSA-N
MW520.08 g/mol
LogP5.85
Rot. Bonds11

About N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine

N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine (PubChem CID 23625601) has the molecular formula C29H34ClN5O2 and a molecular weight of 520.08 g/mol. Its IUPAC name is N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine
PubChem CID23625601
Molecular FormulaC29H34ClN5O2
Molecular Weight520.08 g/mol
Exact Mass519.24
IUPAC NameN'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine
SMILESCC(NCCCCNc1ccnc2cc(Cl)ccc12)c1nc(Cc2ccccc2)c(N2CCOCC2)o1
InChIInChI=1S/C29H34ClN5O2/c1-21(31-12-5-6-13-32-25-11-14-33-26-20-23(30)9-10-24(25)26)28-34-27(19-22-7-3-2-4-8-22)29(37-28)35-15-17-36-18-16-35/h2-4,7-11,14,20-21,31H,5-6,12-13,15-19H2,1H3,(H,32,33)
InChIKeyNHPJKBQBCRAMLO-UHFFFAOYSA-N
XLogP5.85
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The IUPAC name of N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine (CID 23625601) is N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The canonical SMILES for N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine is CC(NCCCCNc1ccnc2cc(Cl)ccc12)c1nc(Cc2ccccc2)c(N2CCOCC2)o1.
What is the InChIKey of N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The InChIKey is NHPJKBQBCRAMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O2/c1-21(31-12-5-6-13-32-25-11-14-33-26-20-23(30)9-10-24(25)26)28-34-27(19-22-7-3-2-4-8-22)29(37-28)35-15-17-36-18-16-35/h2-4,7-11,14,20-21,31H,5-6,12-13,15-19H2,1H3,(H,32,33).
What are the key properties of N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?
N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine has a molecular weight of 520.08 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)ethyl]-N-(7-chloroquinolin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 23625601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).