CID 174927920

C19H25BN2O2 — CID 174927920

IUPAC—
SMILES[B]OC(=O)C(CCCC)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C19H25BN2O2/c1-2-3-7-18(19(23)24-20)17-8-10-22(11-9-17)14-16-6-4-5-15(12-16)13-21/h4-6,12,17-18H,2-3,7-11,14H2,1H3
InChIKeySIVOTYJPXHEPTJ-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.20
Rot. Bonds7

About CID 174927920

CID 174927920 (PubChem CID 174927920) has the molecular formula C19H25BN2O2 and a molecular weight of 324.23 g/mol.

Molecular Properties

Compound NameCID 174927920
PubChem CID174927920
Molecular FormulaC19H25BN2O2
Molecular Weight324.23 g/mol
Exact Mass324.20
IUPAC Name—
SMILES[B]OC(=O)C(CCCC)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C19H25BN2O2/c1-2-3-7-18(19(23)24-20)17-8-10-22(11-9-17)14-16-6-4-5-15(12-16)13-21/h4-6,12,17-18H,2-3,7-11,14H2,1H3
InChIKeySIVOTYJPXHEPTJ-UHFFFAOYSA-N
XLogP3.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.20
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

CID 174928959
CID 174928959
CID 174927847
CID 174927847
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
CID 174928975
CID 174928975
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
CID 142749256
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018326
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97144260

Frequently Asked Questions

What is the IUPAC name of CID 174927920?
The IUPAC name of CID 174927920 (CID 174927920) is not available.
What is the SMILES notation for CID 174927920?
The canonical SMILES for CID 174927920 is [B]OC(=O)C(CCCC)C1CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of CID 174927920?
The InChIKey is SIVOTYJPXHEPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O2/c1-2-3-7-18(19(23)24-20)17-8-10-22(11-9-17)14-16-6-4-5-15(12-16)13-21/h4-6,12,17-18H,2-3,7-11,14H2,1H3.
What are the key properties of CID 174927920?
CID 174927920 has a molecular weight of 324.23 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174927920 is sourced from PubChem (CID 174927920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).