CID 155710396

C18H25BN2O2 — CID 155710396

IUPAC—
SMILES[B]c1ccc(C2(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C18H25BN2O2/c1-17(2,3)23-16(22)20-10-12-21(13-11-20)18(8-9-18)14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyYEMXDNAJVTXPBH-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.02
Rot. Bonds2

About CID 155710396

CID 155710396 (PubChem CID 155710396) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol.

Molecular Properties

Compound NameCID 155710396
PubChem CID155710396
Molecular FormulaC18H25BN2O2
Molecular Weight312.22 g/mol
Exact Mass312.20
IUPAC Name—
SMILES[B]c1ccc(C2(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C18H25BN2O2/c1-17(2,3)23-16(22)20-10-12-21(13-11-20)18(8-9-18)14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyYEMXDNAJVTXPBH-UHFFFAOYSA-N
XLogP2.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
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tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
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tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
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CID 163476741
CID 89265211
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tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
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tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
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tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
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tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 155710396?
The IUPAC name of CID 155710396 (CID 155710396) is not available.
What is the SMILES notation for CID 155710396?
The canonical SMILES for CID 155710396 is [B]c1ccc(C2(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of CID 155710396?
The InChIKey is YEMXDNAJVTXPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-17(2,3)23-16(22)20-10-12-21(13-11-20)18(8-9-18)14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3.
What are the key properties of CID 155710396?
CID 155710396 has a molecular weight of 312.22 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155710396 is sourced from PubChem (CID 155710396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).