CID 140748908

C29H37BClN4O2+2 — CID 140748908

IUPAC—
SMILESCCc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)c3ccc(C[N+](C)(C)[B][N+](C)(C)C)cc3)cc2C)cc1
InChIInChI=1S/C29H37BClN4O2/c1-8-21-9-13-23(14-10-21)28(36)32-26-18-25(31)27(17-20(26)2)33-29(37)24-15-11-22(12-16-24)19-35(6,7)30-34(3,4)5/h9-18H,8,19H2,1-7H3,(H,32,36)(H,33,37)/q+2
InChIKeyMBYLQDFNOBFTJF-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.53
Rot. Bonds9

About CID 140748908

CID 140748908 (PubChem CID 140748908) has the molecular formula C29H37BClN4O2+2 and a molecular weight of 519.91 g/mol.

Molecular Properties

Compound NameCID 140748908
PubChem CID140748908
Molecular FormulaC29H37BClN4O2+2
Molecular Weight519.91 g/mol
Exact Mass519.27
IUPAC Name—
SMILESCCc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)c3ccc(C[N+](C)(C)[B][N+](C)(C)C)cc3)cc2C)cc1
InChIInChI=1S/C29H37BClN4O2/c1-8-21-9-13-23(14-10-21)28(36)32-26-18-25(31)27(17-20(26)2)33-29(37)24-15-11-22(12-16-24)19-35(6,7)30-34(3,4)5/h9-18H,8,19H2,1-7H3,(H,32,36)(H,33,37)/q+2
InChIKeyMBYLQDFNOBFTJF-UHFFFAOYSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 140748908 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

N-(4-amino-2,5-dichlorophenyl)-4-ethylbenzamide
CID 50881110
N-(5-chloro-2-methyl-4-nitrophenyl)-4-ethylbenzamide
CID 17102186
N-(2-amino-5-chloro-4-methylphenyl)-4-ethylbenzamide
CID 91687295
N-(3-chloro-2-methylphenyl)-4-ethylbenzamide
CID 2671399
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethylbenzamide
CID 17102278
N-(6-chloro-4-methyl-3-pyridinyl)-4-ethylbenzamide
CID 113262953
4-(aminomethyl)-N-(2,4,5-trimethylphenyl)benzamide
CID 115161218
N-[5-(aminomethyl)-2-methylphenyl]-4-ethylbenzamide
CID 62103960
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153
N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
N-(4-amino-2,6-dimethylphenyl)-4-ethylbenzamide
CID 50880299

Frequently Asked Questions

What is the IUPAC name of CID 140748908?
The IUPAC name of CID 140748908 (CID 140748908) is not available.
What is the SMILES notation for CID 140748908?
The canonical SMILES for CID 140748908 is CCc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)c3ccc(C[N+](C)(C)[B][N+](C)(C)C)cc3)cc2C)cc1.
What is the InChIKey of CID 140748908?
The InChIKey is MBYLQDFNOBFTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BClN4O2/c1-8-21-9-13-23(14-10-21)28(36)32-26-18-25(31)27(17-20(26)2)33-29(37)24-15-11-22(12-16-24)19-35(6,7)30-34(3,4)5/h9-18H,8,19H2,1-7H3,(H,32,36)(H,33,37)/q+2.
What are the key properties of CID 140748908?
CID 140748908 has a molecular weight of 519.91 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140748908 is sourced from PubChem (CID 140748908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).