CID 177239842

C22H41N2OPb — CID 177239842

IUPAC—
SMILESCC.CC(C)(CNCC[Pb])COCC(C)(C)CNCCc1ccccc1
InChIInChI=1S/C20H35N2O.C2H6.Pb/c1-6-21-14-19(2,3)16-23-17-20(4,5)15-22-13-12-18-10-8-7-9-11-18;1-2;/h7-11,21-22H,1,6,12-17H2,2-5H3;1-2H3;
InChIKeyXBYJYJVALFGHGG-UHFFFAOYSA-N
MW556.78 g/mol
LogP4.09
Rot. Bonds13

About CID 177239842

CID 177239842 (PubChem CID 177239842) has the molecular formula C22H41N2OPb and a molecular weight of 556.78 g/mol.

Molecular Properties

Compound NameCID 177239842
PubChem CID177239842
Molecular FormulaC22H41N2OPb
Molecular Weight556.78 g/mol
Exact Mass557.30
IUPAC Name—
SMILESCC.CC(C)(CNCC[Pb])COCC(C)(C)CNCCc1ccccc1
InChIInChI=1S/C20H35N2O.C2H6.Pb/c1-6-21-14-19(2,3)16-23-17-20(4,5)15-22-13-12-18-10-8-7-9-11-18;1-2;/h7-11,21-22H,1,6,12-17H2,2-5H3;1-2H3;
InChIKeyXBYJYJVALFGHGG-UHFFFAOYSA-N
XLogP4.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.78
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 177239843
CID 177239843
N-ethyl-2,2-dimethyl-3-(3-phenylpropoxy)propan-1-amine
CID 79626256
[2-methyl-1-(2-phenylethylamino)propan-2-yl] acetate
CID 150377351
N-benzyl-3-ethoxy-2,2-dimethylpropan-1-amine
CID 112568802
2-N,2-N,2-trimethyl-1-N-(2-phenylethyl)propane-1,2-diamine
CID 28651842
2,2-dimethyl-N-(2-methylpropyl)-3-(3-phenylpropoxy)propan-1-amine
CID 79626902
N-benzyl-3-(3-methoxy-3-methylbutoxy)-2,2-dimethylpropan-1-amine
CID 103034495
2,2-dimethyl-5-phenyl-N-propylpentan-1-amine
CID 55107021
2,2-dimethyl-3-(2-phenylethylamino)propanamide
CID 103617251
N-benzyl-3-(4-methoxybutoxy)-2,2-dimethylpropan-1-amine
CID 104648302
N-benzyl-3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropan-1-amine
CID 112568841
3-[3-(benzylamino)-2,2-dimethylpropoxy]propan-1-ol
CID 106938875

Frequently Asked Questions

What is the IUPAC name of CID 177239842?
The IUPAC name of CID 177239842 (CID 177239842) is not available.
What is the SMILES notation for CID 177239842?
The canonical SMILES for CID 177239842 is CC.CC(C)(CNCC[Pb])COCC(C)(C)CNCCc1ccccc1.
What is the InChIKey of CID 177239842?
The InChIKey is XBYJYJVALFGHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N2O.C2H6.Pb/c1-6-21-14-19(2,3)16-23-17-20(4,5)15-22-13-12-18-10-8-7-9-11-18;1-2;/h7-11,21-22H,1,6,12-17H2,2-5H3;1-2H3;.
What are the key properties of CID 177239842?
CID 177239842 has a molecular weight of 556.78 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177239842 is sourced from PubChem (CID 177239842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).