1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride

C15H21ClN6O4 — CID 120867059

IUPAC1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride
SMILESCNC(C)Cc1noc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)n1.Cl
InChIInChI=1S/C15H20N6O4.ClH/c1-10(16-2)7-13-19-14(25-20-13)9-18-15(22)17-8-11-3-5-12(6-4-11)21(23)24;/h3-6,10,16H,7-9H2,1-2H3,(H2,17,18,22);1H
InChIKeyCKONUQTVRPMEIN-UHFFFAOYSA-N
MW384.82 g/mol
LogP1.55
Rot. Bonds8

About 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride

1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride (PubChem CID 120867059) has the molecular formula C15H21ClN6O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride
PubChem CID120867059
Molecular FormulaC15H21ClN6O4
Molecular Weight384.82 g/mol
Exact Mass384.13
IUPAC Name1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride
SMILESCNC(C)Cc1noc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)n1.Cl
InChIInChI=1S/C15H20N6O4.ClH/c1-10(16-2)7-13-19-14(25-20-13)9-18-15(22)17-8-11-3-5-12(6-4-11)21(23)24;/h3-6,10,16H,7-9H2,1-2H3,(H2,17,18,22);1H
InChIKeyCKONUQTVRPMEIN-UHFFFAOYSA-N
XLogP1.55
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-2-naphthalen-1-ylacetamide;hydrochloride
CID 120864901
N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide;hydrochloride
CID 120867875
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 83279994
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868448
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide
CID 120868800
1-(furan-2-ylmethyl)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 71876869
1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
CID 59464668
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride?
The IUPAC name of 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride (CID 120867059) is 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride.
What is the SMILES notation for 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride?
The canonical SMILES for 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride is CNC(C)Cc1noc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)n1.Cl.
What is the InChIKey of 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride?
The InChIKey is CKONUQTVRPMEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4.ClH/c1-10(16-2)7-13-19-14(25-20-13)9-18-15(22)17-8-11-3-5-12(6-4-11)21(23)24;/h3-6,10,16H,7-9H2,1-2H3,(H2,17,18,22);1H.
What are the key properties of 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride?
1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride has a molecular weight of 384.82 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride is sourced from PubChem (CID 120867059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).