1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone

C38H50N8O6 — CID 159547116

IUPAC1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2N)CC1.CC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O4.C19H26N4O2/c1-12-19(13(2)27-21-12)16-4-5-17(18(10-16)23(25)26)20-11-15-6-8-22(9-7-15)14(3)24;1-12-19(13(2)25-22-12)16-4-5-18(17(20)10-16)21-11-15-6-8-23(9-7-15)14(3)24/h4-5,10,15,20H,6-9,11H2,1-3H3;4-5,10,15,21H,6-9,11,20H2,1-3H3
InChIKeyMEYCDAHPWNCACX-UHFFFAOYSA-N
MW714.87 g/mol
LogP6.75
Rot. Bonds9

About 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone

1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone (PubChem CID 159547116) has the molecular formula C38H50N8O6 and a molecular weight of 714.87 g/mol. Its IUPAC name is 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
PubChem CID159547116
Molecular FormulaC38H50N8O6
Molecular Weight714.87 g/mol
Exact Mass714.39
IUPAC Name1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2N)CC1.CC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O4.C19H26N4O2/c1-12-19(13(2)27-21-12)16-4-5-17(18(10-16)23(25)26)20-11-15-6-8-22(9-7-15)14(3)24;1-12-19(13(2)25-22-12)16-4-5-18(17(20)10-16)21-11-15-6-8-23(9-7-15)14(3)24/h4-5,10,15,20H,6-9,11H2,1-3H3;4-5,10,15,21H,6-9,11,20H2,1-3H3
InChIKeyMEYCDAHPWNCACX-UHFFFAOYSA-N
XLogP6.75
TPSA185.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 153410652
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrophenyl]-2-oxaspiro[3.3]heptan-6-amine
CID 134457688
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
CID 157296128
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
CID 159728341
carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
CID 161085402
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol
CID 134457385
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol;ethane
CID 142331207

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone (CID 159547116) is 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2N)CC1.CC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
The InChIKey is MEYCDAHPWNCACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.C19H26N4O2/c1-12-19(13(2)27-21-12)16-4-5-17(18(10-16)23(25)26)20-11-15-6-8-22(9-7-15)14(3)24;1-12-19(13(2)25-22-12)16-4-5-18(17(20)10-16)21-11-15-6-8-23(9-7-15)14(3)24/h4-5,10,15,20H,6-9,11H2,1-3H3;4-5,10,15,21H,6-9,11,20H2,1-3H3.
What are the key properties of 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone has a molecular weight of 714.87 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159547116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).