N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide

C29H38ClN3O4 — CID 42717912

IUPACN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
SMILESCOCCN(C(=O)CC(C)CC(C)(C)C)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C29H38ClN3O4/c1-19(18-29(3,4)5)16-26(34)32(14-15-36-6)20(2)27-31-25-17-21(30)8-13-24(25)28(35)33(27)22-9-11-23(37-7)12-10-22/h8-13,17,19-20H,14-16,18H2,1-7H3
InChIKeyXGODJTHIBGOONO-UHFFFAOYSA-N
MW528.09 g/mol
LogP6.05
Rot. Bonds10

About N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide

N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide (PubChem CID 42717912) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
PubChem CID42717912
Molecular FormulaC29H38ClN3O4
Molecular Weight528.09 g/mol
Exact Mass527.26
IUPAC NameN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
SMILESCOCCN(C(=O)CC(C)CC(C)(C)C)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C29H38ClN3O4/c1-19(18-29(3,4)5)16-26(34)32(14-15-36-6)20(2)27-31-25-17-21(30)8-13-24(25)28(35)33(27)22-9-11-23(37-7)12-10-22/h8-13,17,19-20H,14-16,18H2,1-7H3
InChIKeyXGODJTHIBGOONO-UHFFFAOYSA-N
XLogP6.05
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.09
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
N-(2-methoxyethyl)-3,5,5-trimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 42718407
4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
CID 42718493
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
CID 42657545
[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-(2-methoxyethyl)azanium
CID 7202114
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 42721452
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 42720468
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42717939
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-propylbutanamide
CID 42720107
N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
CID 4237353
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42717924
N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide
CID 3413058

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide (CID 42717912) is N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide is COCCN(C(=O)CC(C)CC(C)(C)C)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
The InChIKey is XGODJTHIBGOONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-19(18-29(3,4)5)16-26(34)32(14-15-36-6)20(2)27-31-25-17-21(30)8-13-24(25)28(35)33(27)22-9-11-23(37-7)12-10-22/h8-13,17,19-20H,14-16,18H2,1-7H3.
What are the key properties of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide?
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide has a molecular weight of 528.09 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42717912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).