1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine

C33H45N3 — CID 22675632

IUPAC1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine
SMILES[H]/N=C(\N(C)c1ccc(C(C)CC)cc1)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(C)CC)cc1
InChIInChI=1S/C33H45N3/c1-9-24(3)27-13-19-30(20-14-27)35(8)32(34)36(31-21-15-28(16-22-31)25(4)10-2)23-26-11-17-29(18-12-26)33(5,6)7/h11-22,24-25,34H,9-10,23H2,1-8H3/b34-32+
InChIKeyQYWMURYRYUTFMS-NWBJSICCSA-N
MW483.74 g/mol
LogP9.09
Rot. Bonds8

About 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine

1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine (PubChem CID 22675632) has the molecular formula C33H45N3 and a molecular weight of 483.74 g/mol. Its IUPAC name is 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine.

Molecular Properties

Compound Name1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine
PubChem CID22675632
Molecular FormulaC33H45N3
Molecular Weight483.74 g/mol
Exact Mass483.36
IUPAC Name1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine
SMILES[H]/N=C(\N(C)c1ccc(C(C)CC)cc1)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(C)CC)cc1
InChIInChI=1S/C33H45N3/c1-9-24(3)27-13-19-30(20-14-27)35(8)32(34)36(31-21-15-28(16-22-31)25(4)10-2)23-26-11-17-29(18-12-26)33(5,6)7/h11-22,24-25,34H,9-10,23H2,1-8H3/b34-32+
InChIKeyQYWMURYRYUTFMS-NWBJSICCSA-N
XLogP9.09
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 59.09
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 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine?
The IUPAC name of 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine (CID 22675632) is 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine.
What is the SMILES notation for 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine?
The canonical SMILES for 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine is [H]/N=C(\N(C)c1ccc(C(C)CC)cc1)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(C)CC)cc1.
What is the InChIKey of 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine?
The InChIKey is QYWMURYRYUTFMS-NWBJSICCSA-N. The full InChI is InChI=1S/C33H45N3/c1-9-24(3)27-13-19-30(20-14-27)35(8)32(34)36(31-21-15-28(16-22-31)25(4)10-2)23-26-11-17-29(18-12-26)33(5,6)7/h11-22,24-25,34H,9-10,23H2,1-8H3/b34-32+.
What are the key properties of 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine?
1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine has a molecular weight of 483.74 g/mol, XLogP of 9.09, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine is sourced from PubChem (CID 22675632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).