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

C23H26N6O — CID 59690182

IUPAC4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2nc3ccccc3o2)CC1C(C)C
InChIInChI=1S/C23H26N6O/c1-16(2)20-14-28(23-27-19-10-6-7-11-21(19)30-23)12-13-29(20)22(25-15-24)26-18-9-5-4-8-17(18)3/h4-11,16,20H,12-14H2,1-3H3,(H,25,26)
InChIKeyLGEOOCSUYROCPM-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.04
Rot. Bonds3

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

4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 59690182) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
PubChem CID59690182
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2nc3ccccc3o2)CC1C(C)C
InChIInChI=1S/C23H26N6O/c1-16(2)20-14-28(23-27-19-10-6-7-11-21(19)30-23)12-13-29(20)22(25-15-24)26-18-9-5-4-8-17(18)3/h4-11,16,20H,12-14H2,1-3H3,(H,25,26)
InChIKeyLGEOOCSUYROCPM-UHFFFAOYSA-N
XLogP4.04
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.04
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'}

Analyze 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690189
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide
CID 72715390
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
CID 72715463
(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 118496075
4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690420
tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate
CID 141201455
4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689714
N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690044
N-cyano-4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690135
ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 59690345

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide (CID 59690182) is 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(c2nc3ccccc3o2)CC1C(C)C.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is LGEOOCSUYROCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-16(2)20-14-28(23-27-19-10-6-7-11-21(19)30-23)12-13-29(20)22(25-15-24)26-18-9-5-4-8-17(18)3/h4-11,16,20H,12-14H2,1-3H3,(H,25,26).
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide?
4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 402.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).