CID 163538506

C21H29IN5O- — CID 163538506

IUPAC—
SMILES[H]/N=c1/c(C(C)C)cnc(C(NC(=O)CN2CC[I-]CC2)c2ccccc2)n1C
InChIInChI=1S/C21H29IN5O/c1-15(2)17-13-24-21(26(3)20(17)23)19(16-7-5-4-6-8-16)25-18(28)14-27-11-9-22-10-12-27/h4-8,13,15,19,23H,9-12,14H2,1-3H3,(H,25,28)/q-1/b23-20-
InChIKeyIBZLZIGDDWELHK-ATJXCDBQSA-N
MW494.40 g/mol
LogP-1.37
Rot. Bonds6

About CID 163538506

CID 163538506 (PubChem CID 163538506) has the molecular formula C21H29IN5O- and a molecular weight of 494.40 g/mol.

Molecular Properties

Compound NameCID 163538506
PubChem CID163538506
Molecular FormulaC21H29IN5O-
Molecular Weight494.40 g/mol
Exact Mass494.14
IUPAC Name—
SMILES[H]/N=c1/c(C(C)C)cnc(C(NC(=O)CN2CC[I-]CC2)c2ccccc2)n1C
InChIInChI=1S/C21H29IN5O/c1-15(2)17-13-24-21(26(3)20(17)23)19(16-7-5-4-6-8-16)25-18(28)14-27-11-9-22-10-12-27/h4-8,13,15,19,23H,9-12,14H2,1-3H3,(H,25,28)/q-1/b23-20-
InChIKeyIBZLZIGDDWELHK-ATJXCDBQSA-N
XLogP-1.37
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 163538506 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-[(1-methyl-6-oxo-5-propan-2-ylpyrimidin-2-yl)-phenylmethyl]-2-morpholin-4-ylacetamide
CID 58751803
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-piperidin-1-ylacetamide
CID 17490913
N-[(S)-(1,5-dimethyl-6-oxopyrimidin-2-yl)-phenylmethyl]-2-phenylacetamide
CID 70924516
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 24683970
2-(4-benzhydrylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 59104361
3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 125160043
2-(4-aminopiperidin-1-yl)-N-(1-phenylethyl)acetamide
CID 43556855
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
2-(4-methoxypiperidin-1-yl)-N-[(S)-phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 95142220
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
N-(2-methyl-1-phenylpropyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 42891215
N-benzhydryl-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2681889

Frequently Asked Questions

What is the IUPAC name of CID 163538506?
The IUPAC name of CID 163538506 (CID 163538506) is not available.
What is the SMILES notation for CID 163538506?
The canonical SMILES for CID 163538506 is [H]/N=c1/c(C(C)C)cnc(C(NC(=O)CN2CC[I-]CC2)c2ccccc2)n1C.
What is the InChIKey of CID 163538506?
The InChIKey is IBZLZIGDDWELHK-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H29IN5O/c1-15(2)17-13-24-21(26(3)20(17)23)19(16-7-5-4-6-8-16)25-18(28)14-27-11-9-22-10-12-27/h4-8,13,15,19,23H,9-12,14H2,1-3H3,(H,25,28)/q-1/b23-20-.
What are the key properties of CID 163538506?
CID 163538506 has a molecular weight of 494.40 g/mol, XLogP of -1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163538506 is sourced from PubChem (CID 163538506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).