2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

C14H22ClN3O3 — CID 4221238

IUPAC2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCC(C)NC(=O)c1coc(CN(C(=O)C(C)Cl)C(C)C)n1
InChIInChI=1S/C14H22ClN3O3/c1-8(2)16-13(19)11-7-21-12(17-11)6-18(9(3)4)14(20)10(5)15/h7-10H,6H2,1-5H3,(H,16,19)
InChIKeyDRTXICYYDVHZSZ-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.18
Rot. Bonds6

About 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide

2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 4221238) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID4221238
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCC(C)NC(=O)c1coc(CN(C(=O)C(C)Cl)C(C)C)n1
InChIInChI=1S/C14H22ClN3O3/c1-8(2)16-13(19)11-7-21-12(17-11)6-18(9(3)4)14(20)10(5)15/h7-10H,6H2,1-5H3,(H,16,19)
InChIKeyDRTXICYYDVHZSZ-UHFFFAOYSA-N
XLogP2.18
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 810576
ethyl 4-oxo-4-[propan-2-yl-[[4-(propan-2-ylcarbamoyl)-1,3-oxazol-2-yl]methyl]amino]butanoate
CID 4214606
N-propan-2-yl-2-[[propan-2-yl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7373871
2-[[(4-butoxybenzoyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42766154
N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7217557
methyl 2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810736
N-[(2R)-butan-2-yl]-2-[[[(2R)-butan-2-yl]-(3-methylbutanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 7399785
methyl 2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810732
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42831475
2-[(4-methoxyphenoxy)methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42526219
N-butan-2-yl-2-[[butan-2-yl(cyclopropanecarbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3654857
2-[[1-phenylethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 46002301

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (CID 4221238) is 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is CC(C)NC(=O)c1coc(CN(C(=O)C(C)Cl)C(C)C)n1.
What is the InChIKey of 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is DRTXICYYDVHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-8(2)16-13(19)11-7-21-12(17-11)6-18(9(3)4)14(20)10(5)15/h7-10H,6H2,1-5H3,(H,16,19).
What are the key properties of 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 315.80 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloropropanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4221238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).