2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

C17H21ClN4O3 — CID 86791745

IUPAC2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCN(Cc3ccc([N+](=O)[O-])c(Cl)c3)CC2)oc1C
InChIInChI=1S/C17H21ClN4O3/c1-12-13(2)25-17(19-12)11-21-7-5-20(6-8-21)10-14-3-4-16(22(23)24)15(18)9-14/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyCLDVCYDIGBGYLA-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 86791745) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID86791745
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCN(Cc3ccc([N+](=O)[O-])c(Cl)c3)CC2)oc1C
InChIInChI=1S/C17H21ClN4O3/c1-12-13(2)25-17(19-12)11-21-7-5-20(6-8-21)10-14-3-4-16(22(23)24)15(18)9-14/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyCLDVCYDIGBGYLA-UHFFFAOYSA-N
XLogP3.17
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120841447
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339346
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine
CID 56786790
[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 86934630
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836640
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine
CID 106372979
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine
CID 63480223
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (CID 86791745) is 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(CN2CCN(Cc3ccc([N+](=O)[O-])c(Cl)c3)CC2)oc1C.
What is the InChIKey of 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is CLDVCYDIGBGYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-12-13(2)25-17(19-12)11-21-7-5-20(6-8-21)10-14-3-4-16(22(23)24)15(18)9-14/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 364.83 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 86791745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).