3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide

C21H30ClN3O2 — CID 42717051

IUPAC3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide
SMILESCC(C)CCN(C(=O)C(C)(C)CCl)C(C)c1nc2ccccc2c(=O)n1C
InChIInChI=1S/C21H30ClN3O2/c1-14(2)11-12-25(20(27)21(4,5)13-22)15(3)18-23-17-10-8-7-9-16(17)19(26)24(18)6/h7-10,14-15H,11-13H2,1-6H3
InChIKeySSFUZOJQDBGFFJ-UHFFFAOYSA-N
MW391.94 g/mol
LogP4.13
Rot. Bonds7

About 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide

3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide (PubChem CID 42717051) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide
PubChem CID42717051
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide
SMILESCC(C)CCN(C(=O)C(C)(C)CCl)C(C)c1nc2ccccc2c(=O)n1C
InChIInChI=1S/C21H30ClN3O2/c1-14(2)11-12-25(20(27)21(4,5)13-22)15(3)18-23-17-10-8-7-9-16(17)19(26)24(18)6/h7-10,14-15H,11-13H2,1-6H3
InChIKeySSFUZOJQDBGFFJ-UHFFFAOYSA-N
XLogP4.13
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-phenylacetamide
CID 42717045
N-ethyl-3,3-dimethyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]butanamide
CID 42711283
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
CID 42716918
(2R)-2-ethyl-N-(3-methylbutyl)-N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)propyl]hexanamide
CID 7239016
3-chloro-N-ethyl-2,2-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42657541
(2R)-N-butyl-2-ethyl-N-[(1R)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]hexanamide
CID 7361866
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 42717668
2-chloro-N-(3-methylbutyl)-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 4559937
N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide
CID 42711039
N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-propylhexanamide
CID 42711556
N-hexyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]heptanamide
CID 42711596
N-butyl-4-chloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42711515

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide (CID 42717051) is 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide is CC(C)CCN(C(=O)C(C)(C)CCl)C(C)c1nc2ccccc2c(=O)n1C.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide?
The InChIKey is SSFUZOJQDBGFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-14(2)11-12-25(20(27)21(4,5)13-22)15(3)18-23-17-10-8-7-9-16(17)19(26)24(18)6/h7-10,14-15H,11-13H2,1-6H3.
What are the key properties of 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide?
3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide has a molecular weight of 391.94 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-(3-methylbutyl)-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide is sourced from PubChem (CID 42717051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).