3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride

C21H30Cl3N3O2 — CID 119620079

IUPAC3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCCNC1CCCCCC1
InChIInChI=1S/C21H28ClN3O2.2ClH/c22-17-9-7-16(8-10-17)19-15-25-21(27-19)12-11-20(26)24-14-13-23-18-5-3-1-2-4-6-18;;/h7-10,15,18,23H,1-6,11-14H2,(H,24,26);2*1H
InChIKeyBSAMHDFRJGYUDO-UHFFFAOYSA-N
MW462.85 g/mol
LogP5.20
Rot. Bonds8

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride (PubChem CID 119620079) has the molecular formula C21H30Cl3N3O2 and a molecular weight of 462.85 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
PubChem CID119620079
Molecular FormulaC21H30Cl3N3O2
Molecular Weight462.85 g/mol
Exact Mass461.14
IUPAC Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCCNC1CCCCCC1
InChIInChI=1S/C21H28ClN3O2.2ClH/c22-17-9-7-16(8-10-17)19-15-25-21(27-19)12-11-20(26)24-14-13-23-18-5-3-1-2-4-6-18;;/h7-10,15,18,23H,1-6,11-14H2,(H,24,26);2*1H
InChIKeyBSAMHDFRJGYUDO-UHFFFAOYSA-N
XLogP5.20
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(cyclohexylamino)-3-oxopropyl]propanamide
CID 55951696
N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119610483
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride
CID 120945476
cis-(1S,3R)-3-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120675943
N-[2-(methylamino)ethyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119499834
N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 86848666
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 55572146
2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546374
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103614
N-[2-(ethylamino)ethyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119504510
N-[(3-chlorophenyl)methyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591216
N-(3-amino-2-methylpropyl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 119995343

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride (CID 119620079) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride is Cl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCCNC1CCCCCC1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
The InChIKey is BSAMHDFRJGYUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2.2ClH/c22-17-9-7-16(8-10-17)19-15-25-21(27-19)12-11-20(26)24-14-13-23-18-5-3-1-2-4-6-18;;/h7-10,15,18,23H,1-6,11-14H2,(H,24,26);2*1H.
What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride?
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride has a molecular weight of 462.85 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119620079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).