CID 174046564

C21H32BN3O2 — CID 174046564

IUPAC—
SMILES[B]C1(NC(=O)c2cc(=O)[nH]c(C3CCCC3)n2)CCCCCCCCCC1
InChIInChI=1S/C21H32BN3O2/c22-21(13-9-5-3-1-2-4-6-10-14-21)25-20(27)17-15-18(26)24-19(23-17)16-11-7-8-12-16/h15-16H,1-14H2,(H,25,27)(H,23,24,26)
InChIKeySPKDTRGXHBYPHC-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.94
Rot. Bonds3

About CID 174046564

CID 174046564 (PubChem CID 174046564) has the molecular formula C21H32BN3O2 and a molecular weight of 369.32 g/mol.

Molecular Properties

Compound NameCID 174046564
PubChem CID174046564
Molecular FormulaC21H32BN3O2
Molecular Weight369.32 g/mol
Exact Mass369.26
IUPAC Name—
SMILES[B]C1(NC(=O)c2cc(=O)[nH]c(C3CCCC3)n2)CCCCCCCCCC1
InChIInChI=1S/C21H32BN3O2/c22-21(13-9-5-3-1-2-4-6-10-14-21)25-20(27)17-15-18(26)24-19(23-17)16-11-7-8-12-16/h15-16H,1-14H2,(H,25,27)(H,23,24,26)
InChIKeySPKDTRGXHBYPHC-UHFFFAOYSA-N
XLogP3.94
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 168112673
CID 174046544
CID 174046544
2-cyclopentyl-N-(1-methylcyclodecyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 166481475

Frequently Asked Questions

What is the IUPAC name of CID 174046564?
The IUPAC name of CID 174046564 (CID 174046564) is not available.
What is the SMILES notation for CID 174046564?
The canonical SMILES for CID 174046564 is [B]C1(NC(=O)c2cc(=O)[nH]c(C3CCCC3)n2)CCCCCCCCCC1.
What is the InChIKey of CID 174046564?
The InChIKey is SPKDTRGXHBYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BN3O2/c22-21(13-9-5-3-1-2-4-6-10-14-21)25-20(27)17-15-18(26)24-19(23-17)16-11-7-8-12-16/h15-16H,1-14H2,(H,25,27)(H,23,24,26).
What are the key properties of CID 174046564?
CID 174046564 has a molecular weight of 369.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174046564 is sourced from PubChem (CID 174046564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).