1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine

C25H42BN3 — CID 132837308

IUPAC1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\Nc1ccccc1)N(B(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C25H42BN3/c1-20(2)27-25(28-24-18-12-7-13-19-24)29(21(3)4)26(22-14-8-5-9-15-22)23-16-10-6-11-17-23/h7,12-13,18-23H,5-6,8-11,14-17H2,1-4H3,(H,27,28)
InChIKeyWIJJHJYTFISBKZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP7.23
Rot. Bonds6

About 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine

1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine (PubChem CID 132837308) has the molecular formula C25H42BN3 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine
PubChem CID132837308
Molecular FormulaC25H42BN3
Molecular Weight395.44 g/mol
Exact Mass395.35
IUPAC Name1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\Nc1ccccc1)N(B(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C25H42BN3/c1-20(2)27-25(28-24-18-12-7-13-19-24)29(21(3)4)26(22-14-8-5-9-15-22)23-16-10-6-11-17-23/h7,12-13,18-23H,5-6,8-11,14-17H2,1-4H3,(H,27,28)
InChIKeyWIJJHJYTFISBKZ-UHFFFAOYSA-N
XLogP7.23
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-1-dicyclohexylboranyl-1,2-di(propan-2-yl)guanidine
CID 132837310
1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine
CID 175454071
bis(cyclopentane);(N-phenyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide;ytterbium(3+)
CID 23231140
1-phenyl-2,3-di(propan-2-yl)guanidine
CID 11226187
1-(1-cyclopentylethyl)-3-phenylthiourea
CID 113235708
1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 23795770
2-[(2-anilino-2-oxoethyl)-methylamino]-N-cyclohexylpropanamide
CID 86979720
1-cyclohexyl-1-[1-(furan-2-yl)ethyl]-3-phenylurea
CID 4064420
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-phenyl-2-(2-propan-2-ylcyclohexyl)guanidine
CID 78965901
2-[[(1R)-1-cyclohexylethyl]amino]-N-phenylpropanamide
CID 81385584
N-[(2R)-1-anilino-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94194364

Frequently Asked Questions

What is the IUPAC name of 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine?
The IUPAC name of 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine (CID 132837308) is 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine?
The canonical SMILES for 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine is CC(C)/N=C(\Nc1ccccc1)N(B(C1CCCCC1)C1CCCCC1)C(C)C.
What is the InChIKey of 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine?
The InChIKey is WIJJHJYTFISBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BN3/c1-20(2)27-25(28-24-18-12-7-13-19-24)29(21(3)4)26(22-14-8-5-9-15-22)23-16-10-6-11-17-23/h7,12-13,18-23H,5-6,8-11,14-17H2,1-4H3,(H,27,28).
What are the key properties of 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine?
1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine has a molecular weight of 395.44 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dicyclohexylboranyl-3-phenyl-1,2-di(propan-2-yl)guanidine is sourced from PubChem (CID 132837308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).