2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one

C29H42N4O4 — CID 144568149

IUPAC2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one
SMILESCCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.CCC(CN(C)C)C(N)=O
InChIInChI=1S/C22H26N2O3.C7H16N2O/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;1-4-6(7(8)10)5-9(2)3/h8-10,12,14-15H,3-7,11,13H2,1-2H3;6H,4-5H2,1-3H3,(H2,8,10)
InChIKeyYHUSPXMRFZZFAH-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.43
Rot. Bonds14

About 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one

2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one (PubChem CID 144568149) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one
PubChem CID144568149
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Name2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one
SMILESCCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.CCC(CN(C)C)C(N)=O
InChIInChI=1S/C22H26N2O3.C7H16N2O/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;1-4-6(7(8)10)5-9(2)3/h8-10,12,14-15H,3-7,11,13H2,1-2H3;6H,4-5H2,1-3H3,(H2,8,10)
InChIKeyYHUSPXMRFZZFAH-UHFFFAOYSA-N
XLogP5.43
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[amino-[(Z)-2-aminoethenyl]amino]-N-methylacetamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one
CID 144568126
9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one;3-(piperidin-1-ylmethyl)-4,5-dihydro-1,2-thiazole-5-carboxamide
CID 144568112
9-amino-9-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]nonan-3-one
CID 90036259
(2S,4S)-4-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylpyrrolidine-2-carboxamide
CID 73055143
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide
CID 73056311
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
CID 90036414
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide
CID 162506701
hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide
CID 154649154
(2R)-N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 166729369
N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide
CID 90036660
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide
CID 73057225
tert-butyl 5-[[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]carbamoyl]-7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
CID 162506665

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?
The IUPAC name of 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one (CID 144568149) is 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?
The canonical SMILES for 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one is CCC(=O)CCCCCCc1ncc(-c2cc3ccccc3nc2OC)o1.CCC(CN(C)C)C(N)=O.
What is the InChIKey of 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?
The InChIKey is YHUSPXMRFZZFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.C7H16N2O/c1-3-17(25)11-6-4-5-7-13-21-23-15-20(27-21)18-14-16-10-8-9-12-19(16)24-22(18)26-2;1-4-6(7(8)10)5-9(2)3/h8-10,12,14-15H,3-7,11,13H2,1-2H3;6H,4-5H2,1-3H3,(H2,8,10).
What are the key properties of 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one?
2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one has a molecular weight of 510.68 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]butanamide;9-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]nonan-3-one is sourced from PubChem (CID 144568149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).