1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine

C20H33N3 — CID 175454071

IUPAC1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\NC(C)C)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C20H33N3/c1-16(2)21-20(22-17(3)4)23(19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5,7-8,11-12,16-17,19H,6,9-10,13-15H2,1-4H3,(H,21,22)
InChIKeyBNRYMZTYFIVPQG-UHFFFAOYSA-N
MW315.51 g/mol
LogP4.58
Rot. Bonds5

About 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine

1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine (PubChem CID 175454071) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine
PubChem CID175454071
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(\NC(C)C)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C20H33N3/c1-16(2)21-20(22-17(3)4)23(19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5,7-8,11-12,16-17,19H,6,9-10,13-15H2,1-4H3,(H,21,22)
InChIKeyBNRYMZTYFIVPQG-UHFFFAOYSA-N
XLogP4.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine (CID 175454071) is 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine is CC(C)/N=C(\NC(C)C)N(Cc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine?
The InChIKey is BNRYMZTYFIVPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3/c1-16(2)21-20(22-17(3)4)23(19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5,7-8,11-12,16-17,19H,6,9-10,13-15H2,1-4H3,(H,21,22).
What are the key properties of 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine?
1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine has a molecular weight of 315.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-cyclohexyl-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 175454071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).