lithium propan-2-yl N-phenylbenzenecarboximidate

C16H16LiNO — CID 10705517

IUPAClithium propan-2-yl N-phenylbenzenecarboximidate
SMILESCC(C)O/C(=N\c1[c-]cccc1)c1ccccc1.[Li+]
InChIInChI=1S/C16H16NO.Li/c1-13(2)18-16(14-9-5-3-6-10-14)17-15-11-7-4-8-12-15;/h3-11,13H,1-2H3;/q-1;+1/b17-16-;
InChIKeyYYRYUTFXRWQRJE-XYJRJTJESA-N
MW245.25 g/mol
LogP0.99
Rot. Bonds3

About lithium propan-2-yl N-phenylbenzenecarboximidate

lithium propan-2-yl N-phenylbenzenecarboximidate (PubChem CID 10705517) has the molecular formula C16H16LiNO and a molecular weight of 245.25 g/mol. Its IUPAC name is lithium propan-2-yl N-phenylbenzenecarboximidate.

Molecular Properties

Compound Namelithium propan-2-yl N-phenylbenzenecarboximidate
PubChem CID10705517
Molecular FormulaC16H16LiNO
Molecular Weight245.25 g/mol
Exact Mass245.14
IUPAC Namelithium propan-2-yl N-phenylbenzenecarboximidate
SMILESCC(C)O/C(=N\c1[c-]cccc1)c1ccccc1.[Li+]
InChIInChI=1S/C16H16NO.Li/c1-13(2)18-16(14-9-5-3-6-10-14)17-15-11-7-4-8-12-15;/h3-11,13H,1-2H3;/q-1;+1/b17-16-;
InChIKeyYYRYUTFXRWQRJE-XYJRJTJESA-N
XLogP0.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze lithium propan-2-yl N-phenylbenzenecarboximidate 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

4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
2-Phenyl-5,6-dihydro-4H-1,3-oxazine
CID 293673
Mls002667700
CID 244135
5,6-Dihydro-4,4,6-trimethyl-2-phenyl-4H-1,3-oxazine
CID 569306
Benzenecarboximidic acid, N-methyl-, methyl ester
CID 519475
ethyl N-cyanobenzimidate
CID 12666260
ethyl N-methylbenzenecarboximidate
CID 13067965
ethyl N-butylbenzenecarboximidate
CID 19093178
4-Ethoxymethylene-2-phenyloxazol
CID 53792854
p-Ethoxybenzylidene-p-n-butylaniline
CID 56924076
p-n-Butoxybenzylidene-p-n-butylaniline
CID 56924112
N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 56924114

Frequently Asked Questions

What is the IUPAC name of lithium propan-2-yl N-phenylbenzenecarboximidate?
The IUPAC name of lithium propan-2-yl N-phenylbenzenecarboximidate (CID 10705517) is lithium propan-2-yl N-phenylbenzenecarboximidate.
What is the SMILES notation for lithium propan-2-yl N-phenylbenzenecarboximidate?
The canonical SMILES for lithium propan-2-yl N-phenylbenzenecarboximidate is CC(C)O/C(=N\c1[c-]cccc1)c1ccccc1.[Li+].
What is the InChIKey of lithium propan-2-yl N-phenylbenzenecarboximidate?
The InChIKey is YYRYUTFXRWQRJE-XYJRJTJESA-N. The full InChI is InChI=1S/C16H16NO.Li/c1-13(2)18-16(14-9-5-3-6-10-14)17-15-11-7-4-8-12-15;/h3-11,13H,1-2H3;/q-1;+1/b17-16-;.
What are the key properties of lithium propan-2-yl N-phenylbenzenecarboximidate?
lithium propan-2-yl N-phenylbenzenecarboximidate has a molecular weight of 245.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium propan-2-yl N-phenylbenzenecarboximidate is sourced from PubChem (CID 10705517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).