CID 167513644

C20H24BN3O — CID 167513644

IUPAC—
SMILES[B]c1[nH]c2cccc3c2c1CC1C3=C[C@@H](C(=O)N(CC)CC)CN1C
InChIInChI=1S/C20H24BN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17?/m1/s1
InChIKeyLGYAWJOHDHDHPC-MTATWXBHSA-N
MW333.24 g/mol
LogP1.70
Rot. Bonds3

About CID 167513644

CID 167513644 (PubChem CID 167513644) has the molecular formula C20H24BN3O and a molecular weight of 333.24 g/mol.

Molecular Properties

Compound NameCID 167513644
PubChem CID167513644
Molecular FormulaC20H24BN3O
Molecular Weight333.24 g/mol
Exact Mass333.20
IUPAC Name—
SMILES[B]c1[nH]c2cccc3c2c1CC1C3=C[C@@H](C(=O)N(CC)CC)CN1C
InChIInChI=1S/C20H24BN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17?/m1/s1
InChIKeyLGYAWJOHDHDHPC-MTATWXBHSA-N
XLogP1.70
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167513644?
The IUPAC name of CID 167513644 (CID 167513644) is not available.
What is the SMILES notation for CID 167513644?
The canonical SMILES for CID 167513644 is [B]c1[nH]c2cccc3c2c1CC1C3=C[C@@H](C(=O)N(CC)CC)CN1C.
What is the InChIKey of CID 167513644?
The InChIKey is LGYAWJOHDHDHPC-MTATWXBHSA-N. The full InChI is InChI=1S/C20H24BN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17?/m1/s1.
What are the key properties of CID 167513644?
CID 167513644 has a molecular weight of 333.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167513644 is sourced from PubChem (CID 167513644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).