CID 174111719

C14H18BN2O2 — CID 174111719

IUPAC—
SMILESCON(C)C(=O)CC([B]C#N)Cc1ccc(C)cc1
InChIInChI=1S/C14H18BN2O2/c1-11-4-6-12(7-5-11)8-13(15-10-16)9-14(18)17(2)19-3/h4-7,13H,8-9H2,1-3H3
InChIKeyKMRLKZQXHUIXNJ-UHFFFAOYSA-N
MW257.12 g/mol
LogP1.92
Rot. Bonds6

About CID 174111719

CID 174111719 (PubChem CID 174111719) has the molecular formula C14H18BN2O2 and a molecular weight of 257.12 g/mol.

Molecular Properties

Compound NameCID 174111719
PubChem CID174111719
Molecular FormulaC14H18BN2O2
Molecular Weight257.12 g/mol
Exact Mass257.15
IUPAC Name—
SMILESCON(C)C(=O)CC([B]C#N)Cc1ccc(C)cc1
InChIInChI=1S/C14H18BN2O2/c1-11-4-6-12(7-5-11)8-13(15-10-16)9-14(18)17(2)19-3/h4-7,13H,8-9H2,1-3H3
InChIKeyKMRLKZQXHUIXNJ-UHFFFAOYSA-N
XLogP1.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-methoxy-N,3-dimethylbutanamide
CID 158982975
4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
CID 87237170
N-methoxy-N-methyl-2-(4-methylphenoxy)acetamide
CID 59178255
N-methoxy-N-methyl-4-(4-methylphenoxy)butanamide
CID 23551672
2-amino-N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide;hydrochloride
CID 119330274
(3S)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]hexanamide
CID 11174421
methyl 2-aminooxy-3-(4-methylphenyl)propanoate
CID 163416905
2-cyano-3-(4-methylphenyl)propanamide
CID 121217853
2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid
CID 122415278
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 118261852
2-(4-ethylphenyl)-N-methoxy-N-methylacetamide
CID 89040835

Frequently Asked Questions

What is the IUPAC name of CID 174111719?
The IUPAC name of CID 174111719 (CID 174111719) is not available.
What is the SMILES notation for CID 174111719?
The canonical SMILES for CID 174111719 is CON(C)C(=O)CC([B]C#N)Cc1ccc(C)cc1.
What is the InChIKey of CID 174111719?
The InChIKey is KMRLKZQXHUIXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN2O2/c1-11-4-6-12(7-5-11)8-13(15-10-16)9-14(18)17(2)19-3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of CID 174111719?
CID 174111719 has a molecular weight of 257.12 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174111719 is sourced from PubChem (CID 174111719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).