4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide

C23H25ClN6O — CID 59690471

IUPAC4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2nc3cccc(Cl)c3o2)CC1C(C)C
InChIInChI=1S/C23H25ClN6O/c1-15(2)20-13-29(23-28-19-10-6-8-17(24)21(19)31-23)11-12-30(20)22(26-14-25)27-18-9-5-4-7-16(18)3/h4-10,15,20H,11-13H2,1-3H3,(H,26,27)
InChIKeyIXYKIHQFWVXQQJ-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.69
Rot. Bonds3

About 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide

4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 59690471) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID59690471
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2nc3cccc(Cl)c3o2)CC1C(C)C
InChIInChI=1S/C23H25ClN6O/c1-15(2)20-13-29(23-28-19-10-6-8-17(24)21(19)31-23)11-12-30(20)22(26-14-25)27-18-9-5-4-7-16(18)3/h4-10,15,20H,11-13H2,1-3H3,(H,26,27)
InChIKeyIXYKIHQFWVXQQJ-UHFFFAOYSA-N
XLogP4.69
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (CID 59690471) is 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(c2nc3cccc(Cl)c3o2)CC1C(C)C.
What is the InChIKey of 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is IXYKIHQFWVXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-15(2)20-13-29(23-28-19-10-6-8-17(24)21(19)31-23)11-12-30(20)22(26-14-25)27-18-9-5-4-7-16(18)3/h4-10,15,20H,11-13H2,1-3H3,(H,26,27).
What are the key properties of 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 436.95 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).