N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide

C27H32ClN3O2 — CID 42715589

IUPACN-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
SMILESCCCCCCN(C(=O)C1CCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O2/c1-3-4-5-8-18-30(26(32)20-10-9-11-20)19(2)25-29-24-13-7-6-12-23(24)27(33)31(25)22-16-14-21(28)15-17-22/h6-7,12-17,19-20H,3-5,8-11,18H2,1-2H3
InChIKeyQAUJFKIGQHGNOG-UHFFFAOYSA-N
MW466.03 g/mol
LogP6.31
Rot. Bonds9

About N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide

N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide (PubChem CID 42715589) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
PubChem CID42715589
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC NameN-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
SMILESCCCCCCN(C(=O)C1CCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O2/c1-3-4-5-8-18-30(26(32)20-10-9-11-20)19(2)25-29-24-13-7-6-12-23(24)27(33)31(25)22-16-14-21(28)15-17-22/h6-7,12-17,19-20H,3-5,8-11,18H2,1-2H3
InChIKeyQAUJFKIGQHGNOG-UHFFFAOYSA-N
XLogP6.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 3906979
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 42716388
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylcyclopentanecarboxamide
CID 42721516
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42721655
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42721825
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-butylcyclobutanecarboxamide
CID 42719848
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42720633
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)nonanamide
CID 42727899
2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 3396625
N-butyl-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]cyclopentanecarboxamide
CID 42720403
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 42715682

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide (CID 42715589) is N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide is CCCCCCN(C(=O)C1CCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide?
The InChIKey is QAUJFKIGQHGNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-3-4-5-8-18-30(26(32)20-10-9-11-20)19(2)25-29-24-13-7-6-12-23(24)27(33)31(25)22-16-14-21(28)15-17-22/h6-7,12-17,19-20H,3-5,8-11,18H2,1-2H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide?
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide has a molecular weight of 466.03 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide is sourced from PubChem (CID 42715589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).