CID 163654273

C26H34BN3O — CID 163654273

IUPAC—
SMILES[B]c1cccc(OCCN2CCN(CCCC(C#N)(c3ccccc3)C(C)C)CC2)c1
InChIInChI=1S/C26H34BN3O/c1-22(2)26(21-28,23-8-4-3-5-9-23)12-7-13-29-14-16-30(17-15-29)18-19-31-25-11-6-10-24(27)20-25/h3-6,8-11,20,22H,7,12-19H2,1-2H3
InChIKeyKVAAUKUYJOQUEW-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.37
Rot. Bonds10

About CID 163654273

CID 163654273 (PubChem CID 163654273) has the molecular formula C26H34BN3O and a molecular weight of 415.39 g/mol.

Molecular Properties

Compound NameCID 163654273
PubChem CID163654273
Molecular FormulaC26H34BN3O
Molecular Weight415.39 g/mol
Exact Mass415.28
IUPAC Name—
SMILES[B]c1cccc(OCCN2CCN(CCCC(C#N)(c3ccccc3)C(C)C)CC2)c1
InChIInChI=1S/C26H34BN3O/c1-22(2)26(21-28,23-8-4-3-5-9-23)12-7-13-29-14-16-30(17-15-29)18-19-31-25-11-6-10-24(27)20-25/h3-6,8-11,20,22H,7,12-19H2,1-2H3
InChIKeyKVAAUKUYJOQUEW-UHFFFAOYSA-N
XLogP3.37
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
CID 22718242
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 22718338
4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 71169793
5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393831
5-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393592
5-[4-[(1-methylindol-2-yl)methyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
CID 20800768
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile
CID 87888010
2-(4-methoxyphenyl)-5-piperidin-1-yl-2-propan-2-ylpentanenitrile
CID 134112534
2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
CID 22393736
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methyl-2-phenylpentanenitrile
CID 20727020
5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 69381220
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873

Frequently Asked Questions

What is the IUPAC name of CID 163654273?
The IUPAC name of CID 163654273 (CID 163654273) is not available.
What is the SMILES notation for CID 163654273?
The canonical SMILES for CID 163654273 is [B]c1cccc(OCCN2CCN(CCCC(C#N)(c3ccccc3)C(C)C)CC2)c1.
What is the InChIKey of CID 163654273?
The InChIKey is KVAAUKUYJOQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BN3O/c1-22(2)26(21-28,23-8-4-3-5-9-23)12-7-13-29-14-16-30(17-15-29)18-19-31-25-11-6-10-24(27)20-25/h3-6,8-11,20,22H,7,12-19H2,1-2H3.
What are the key properties of CID 163654273?
CID 163654273 has a molecular weight of 415.39 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163654273 is sourced from PubChem (CID 163654273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).