CID 164860654

C14H24ClN3O3Pb+ — CID 164860654

IUPAC—
SMILESCCl.Cc1cc(C2(CNC(=O)OC[Pb])C[NH2+]CCC2C)on1
InChIInChI=1S/C13H20N3O3.CH3Cl.Pb/c1-9-4-5-14-7-13(9,8-15-12(17)18-3)11-6-10(2)16-19-11;1-2;/h6,9,14H,3-5,7-8H2,1-2H3,(H,15,17);1H3;/p+1
InChIKeyWUWIIBBBUBYUHP-UHFFFAOYSA-O
MW525.02 g/mol
LogP0.53
Rot. Bonds4

About CID 164860654

CID 164860654 (PubChem CID 164860654) has the molecular formula C14H24ClN3O3Pb+ and a molecular weight of 525.02 g/mol.

Molecular Properties

Compound NameCID 164860654
PubChem CID164860654
Molecular FormulaC14H24ClN3O3Pb+
Molecular Weight525.02 g/mol
Exact Mass525.13
IUPAC Name—
SMILESCCl.Cc1cc(C2(CNC(=O)OC[Pb])C[NH2+]CCC2C)on1
InChIInChI=1S/C13H20N3O3.CH3Cl.Pb/c1-9-4-5-14-7-13(9,8-15-12(17)18-3)11-6-10(2)16-19-11;1-2;/h6,9,14H,3-5,7-8H2,1-2H3,(H,15,17);1H3;/p+1
InChIKeyWUWIIBBBUBYUHP-UHFFFAOYSA-O
XLogP0.53
TPSA80.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164860319
CID 164860319
ethyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 62189875
2-hydroxyethyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 79348723
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 129001930
1-(cyclooctylmethyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 71881577
1-(3-methyl-1,2-oxazol-5-yl)cyclopropan-1-amine
CID 82418469
N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 53017058
methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 115598489
methyl 2-[methyl-[1-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarbonyl]amino]propanoate
CID 18729366
4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440478
1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 167934119
4-[[[4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 136556152

Frequently Asked Questions

What is the IUPAC name of CID 164860654?
The IUPAC name of CID 164860654 (CID 164860654) is not available.
What is the SMILES notation for CID 164860654?
The canonical SMILES for CID 164860654 is CCl.Cc1cc(C2(CNC(=O)OC[Pb])C[NH2+]CCC2C)on1.
What is the InChIKey of CID 164860654?
The InChIKey is WUWIIBBBUBYUHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N3O3.CH3Cl.Pb/c1-9-4-5-14-7-13(9,8-15-12(17)18-3)11-6-10(2)16-19-11;1-2;/h6,9,14H,3-5,7-8H2,1-2H3,(H,15,17);1H3;/p+1.
What are the key properties of CID 164860654?
CID 164860654 has a molecular weight of 525.02 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164860654 is sourced from PubChem (CID 164860654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).