CID 171811358

C15H21IN3O2- — CID 171811358

IUPAC—
SMILESCC1=C[I-]CNC(C(=O)N2CCN(C(=O)C3CC3)CC2)=C1
InChIInChI=1S/C15H21IN3O2/c1-11-8-13(17-10-16-9-11)15(21)19-6-4-18(5-7-19)14(20)12-2-3-12/h8-9,12,17H,2-7,10H2,1H3/q-1
InChIKeyTZWAAXYMADYXPI-UHFFFAOYSA-N
MW402.26 g/mol
LogP-2.50
Rot. Bonds2

About CID 171811358

CID 171811358 (PubChem CID 171811358) has the molecular formula C15H21IN3O2- and a molecular weight of 402.26 g/mol.

Molecular Properties

Compound NameCID 171811358
PubChem CID171811358
Molecular FormulaC15H21IN3O2-
Molecular Weight402.26 g/mol
Exact Mass402.07
IUPAC Name—
SMILESCC1=C[I-]CNC(C(=O)N2CCN(C(=O)C3CC3)CC2)=C1
InChIInChI=1S/C15H21IN3O2/c1-11-8-13(17-10-16-9-11)15(21)19-6-4-18(5-7-19)14(20)12-2-3-12/h8-9,12,17H,2-7,10H2,1H3/q-1
InChIKeyTZWAAXYMADYXPI-UHFFFAOYSA-N
XLogP-2.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171811358?
The IUPAC name of CID 171811358 (CID 171811358) is not available.
What is the SMILES notation for CID 171811358?
The canonical SMILES for CID 171811358 is CC1=C[I-]CNC(C(=O)N2CCN(C(=O)C3CC3)CC2)=C1.
What is the InChIKey of CID 171811358?
The InChIKey is TZWAAXYMADYXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN3O2/c1-11-8-13(17-10-16-9-11)15(21)19-6-4-18(5-7-19)14(20)12-2-3-12/h8-9,12,17H,2-7,10H2,1H3/q-1.
What are the key properties of CID 171811358?
CID 171811358 has a molecular weight of 402.26 g/mol, XLogP of -2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171811358 is sourced from PubChem (CID 171811358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).