CID 91161146

C21H29BN2O3 — CID 91161146

IUPAC—
SMILESCO.[B]CC(=O)N(C)c1ccc(CCNCC(O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H25BN2O2.CH4O/c1-15-4-3-5-17(12-15)19(24)14-22-11-10-16-6-8-18(9-7-16)23(2)20(25)13-21;1-2/h3-9,12,19,22,24H,10-11,13-14H2,1-2H3;2H,1H3
InChIKeyHGWDBJWKQVPQJF-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.02
Rot. Bonds8

About CID 91161146

CID 91161146 (PubChem CID 91161146) has the molecular formula C21H29BN2O3 and a molecular weight of 368.29 g/mol.

Molecular Properties

Compound NameCID 91161146
PubChem CID91161146
Molecular FormulaC21H29BN2O3
Molecular Weight368.29 g/mol
Exact Mass368.23
IUPAC Name—
SMILESCO.[B]CC(=O)N(C)c1ccc(CCNCC(O)c2cccc(C)c2)cc1
InChIInChI=1S/C20H25BN2O2.CH4O/c1-15-4-3-5-17(12-15)19(24)14-22-11-10-16-6-8-18(9-7-16)23(2)20(25)13-21;1-2/h3-9,12,19,22,24H,10-11,13-14H2,1-2H3;2H,1H3
InChIKeyHGWDBJWKQVPQJF-UHFFFAOYSA-N
XLogP2.02
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91161146?
The IUPAC name of CID 91161146 (CID 91161146) is not available.
What is the SMILES notation for CID 91161146?
The canonical SMILES for CID 91161146 is CO.[B]CC(=O)N(C)c1ccc(CCNCC(O)c2cccc(C)c2)cc1.
What is the InChIKey of CID 91161146?
The InChIKey is HGWDBJWKQVPQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O2.CH4O/c1-15-4-3-5-17(12-15)19(24)14-22-11-10-16-6-8-18(9-7-16)23(2)20(25)13-21;1-2/h3-9,12,19,22,24H,10-11,13-14H2,1-2H3;2H,1H3.
What are the key properties of CID 91161146?
CID 91161146 has a molecular weight of 368.29 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91161146 is sourced from PubChem (CID 91161146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).