1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine

C19H18ClN3O4 — CID 48631870

IUPAC1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2cnc(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)o2)cc1
InChIInChI=1S/C19H18ClN3O4/c1-22(11-14-9-15(23(24)25)5-8-17(14)20)12-19-21-10-18(27-19)13-3-6-16(26-2)7-4-13/h3-10H,11-12H2,1-2H3
InChIKeyMFAUSZWQZSUXHQ-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.54
Rot. Bonds7

About 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine

1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine (PubChem CID 48631870) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
PubChem CID48631870
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2cnc(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)o2)cc1
InChIInChI=1S/C19H18ClN3O4/c1-22(11-14-9-15(23(24)25)5-8-17(14)20)12-19-21-10-18(27-19)13-3-6-16(26-2)7-4-13/h3-10H,11-12H2,1-2H3
InChIKeyMFAUSZWQZSUXHQ-UHFFFAOYSA-N
XLogP4.54
TPSA81.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.54
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-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
3-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911544
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
1-(6-methoxynaphthalen-2-yl)-N-methyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]methanamine
CID 18088834
N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 16962059
1-[3-(difluoromethoxy)phenyl]-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
CID 48632325
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
1-(3,4-dichlorophenyl)-N-methyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]methanamine
CID 9251492
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
CID 170585689
4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
CID 149111771

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine (CID 48631870) is 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine is COc1ccc(-c2cnc(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)o2)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine?
The InChIKey is MFAUSZWQZSUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-22(11-14-9-15(23(24)25)5-8-17(14)20)12-19-21-10-18(27-19)13-3-6-16(26-2)7-4-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine?
1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine has a molecular weight of 387.82 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 48631870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).