CID 162506400

C17H27BN3O4 — CID 162506400

IUPAC—
SMILESCCC(C)C(=O)NCCCNCCC(=O)Nc1cccc(O[B]O)c1
InChIInChI=1S/C17H27BN3O4/c1-3-13(2)17(23)20-10-5-9-19-11-8-16(22)21-14-6-4-7-15(12-14)25-18-24/h4,6-7,12-13,19,24H,3,5,8-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZSQKPZNKVYBLNR-UHFFFAOYSA-N
MW348.23 g/mol
LogP1.06
Rot. Bonds12

About CID 162506400

CID 162506400 (PubChem CID 162506400) has the molecular formula C17H27BN3O4 and a molecular weight of 348.23 g/mol.

Molecular Properties

Compound NameCID 162506400
PubChem CID162506400
Molecular FormulaC17H27BN3O4
Molecular Weight348.23 g/mol
Exact Mass348.21
IUPAC Name—
SMILESCCC(C)C(=O)NCCCNCCC(=O)Nc1cccc(O[B]O)c1
InChIInChI=1S/C17H27BN3O4/c1-3-13(2)17(23)20-10-5-9-19-11-8-16(22)21-14-6-4-7-15(12-14)25-18-24/h4,6-7,12-13,19,24H,3,5,8-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZSQKPZNKVYBLNR-UHFFFAOYSA-N
XLogP1.06
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 162506400 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxyphenyl)-3-(3-methoxypropylamino)propanamide
CID 109015598
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
CID 165060068
CID 165060068
N-(3-bromophenyl)-3-(butylamino)propanamide
CID 109012514
3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879
6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid
CID 62324858
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670
N-(3-acetylphenyl)-3-(pentylamino)propanamide
CID 109032280
methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285
5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686439
4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide
CID 40803315

Frequently Asked Questions

What is the IUPAC name of CID 162506400?
The IUPAC name of CID 162506400 (CID 162506400) is not available.
What is the SMILES notation for CID 162506400?
The canonical SMILES for CID 162506400 is CCC(C)C(=O)NCCCNCCC(=O)Nc1cccc(O[B]O)c1.
What is the InChIKey of CID 162506400?
The InChIKey is ZSQKPZNKVYBLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN3O4/c1-3-13(2)17(23)20-10-5-9-19-11-8-16(22)21-14-6-4-7-15(12-14)25-18-24/h4,6-7,12-13,19,24H,3,5,8-11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of CID 162506400?
CID 162506400 has a molecular weight of 348.23 g/mol, XLogP of 1.06, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162506400 is sourced from PubChem (CID 162506400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).