N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride

C31H34ClN5O2 — CID 22629476

IUPACN'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N\c1ccc(C2CCCCC2)cc1)N1CCN(/C=C2/N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C31H33N5O2.ClH/c32-31(33-25-15-13-23(14-16-25)22-7-2-1-3-8-22)36-19-17-35(18-20-36)21-28-30(37)38-29(34-28)27-12-6-10-24-9-4-5-11-26(24)27;/h4-6,9-16,21-22H,1-3,7-8,17-20H2,(H2,32,33);1H/b28-21+;
InChIKeyNGXKVGORCYXEKC-HUPDFLJJSA-N
MW544.10 g/mol
LogP5.72
Rot. Bonds4

About N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride

N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride (PubChem CID 22629476) has the molecular formula C31H34ClN5O2 and a molecular weight of 544.10 g/mol. Its IUPAC name is N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
PubChem CID22629476
Molecular FormulaC31H34ClN5O2
Molecular Weight544.10 g/mol
Exact Mass543.24
IUPAC NameN'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N\c1ccc(C2CCCCC2)cc1)N1CCN(/C=C2/N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C31H33N5O2.ClH/c32-31(33-25-15-13-23(14-16-25)22-7-2-1-3-8-22)36-19-17-35(18-20-36)21-28-30(37)38-29(34-28)27-12-6-10-24-9-4-5-11-26(24)27;/h4-6,9-16,21-22H,1-3,7-8,17-20H2,(H2,32,33);1H/b28-21+;
InChIKeyNGXKVGORCYXEKC-HUPDFLJJSA-N
XLogP5.72
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride (CID 22629476) is N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride is Cl.N/C(=N\c1ccc(C2CCCCC2)cc1)N1CCN(/C=C2/N=C(c3cccc4ccccc34)OC2=O)CC1.
What is the InChIKey of N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride?
The InChIKey is NGXKVGORCYXEKC-HUPDFLJJSA-N. The full InChI is InChI=1S/C31H33N5O2.ClH/c32-31(33-25-15-13-23(14-16-25)22-7-2-1-3-8-22)36-19-17-35(18-20-36)21-28-30(37)38-29(34-28)27-12-6-10-24-9-4-5-11-26(24)27;/h4-6,9-16,21-22H,1-3,7-8,17-20H2,(H2,32,33);1H/b28-21+;.
What are the key properties of N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride?
N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride has a molecular weight of 544.10 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 22629476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).