CID 174025446

C20H23BN5OP — CID 174025446

IUPAC—
SMILES[H]/N=C/CCNc1nc(-c2ccc(C)cc2)nn1-c1ccc(OC([B])(C)P)cc1
InChIInChI=1S/C20H23BN5OP/c1-14-4-6-15(7-5-14)18-24-19(23-13-3-12-22)26(25-18)16-8-10-17(11-9-16)27-20(2,21)28/h4-12,22H,3,13,28H2,1-2H3,(H,23,24,25)/b22-12+
InChIKeyVEFAOUWQJYSBFT-WSDLNYQXSA-N
MW391.22 g/mol
LogP3.79
Rot. Bonds8

About CID 174025446

CID 174025446 (PubChem CID 174025446) has the molecular formula C20H23BN5OP and a molecular weight of 391.22 g/mol.

Molecular Properties

Compound NameCID 174025446
PubChem CID174025446
Molecular FormulaC20H23BN5OP
Molecular Weight391.22 g/mol
Exact Mass391.17
IUPAC Name—
SMILES[H]/N=C/CCNc1nc(-c2ccc(C)cc2)nn1-c1ccc(OC([B])(C)P)cc1
InChIInChI=1S/C20H23BN5OP/c1-14-4-6-15(7-5-14)18-24-19(23-13-3-12-22)26(25-18)16-8-10-17(11-9-16)27-20(2,21)28/h4-12,22H,3,13,28H2,1-2H3,(H,23,24,25)/b22-12+
InChIKeyVEFAOUWQJYSBFT-WSDLNYQXSA-N
XLogP3.79
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174025446?
The IUPAC name of CID 174025446 (CID 174025446) is not available.
What is the SMILES notation for CID 174025446?
The canonical SMILES for CID 174025446 is [H]/N=C/CCNc1nc(-c2ccc(C)cc2)nn1-c1ccc(OC([B])(C)P)cc1.
What is the InChIKey of CID 174025446?
The InChIKey is VEFAOUWQJYSBFT-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23BN5OP/c1-14-4-6-15(7-5-14)18-24-19(23-13-3-12-22)26(25-18)16-8-10-17(11-9-16)27-20(2,21)28/h4-12,22H,3,13,28H2,1-2H3,(H,23,24,25)/b22-12+.
What are the key properties of CID 174025446?
CID 174025446 has a molecular weight of 391.22 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174025446 is sourced from PubChem (CID 174025446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).