CID 163854764

C34H38IN2O3- — CID 163854764

IUPAC—
SMILESCCc1ccc(C2(C(=O)N3CCCC(Oc4ccc(C5C[I-]5)cc4)(C(=O)NCCc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C34H38IN2O3/c1-2-25-9-13-28(14-10-25)33(19-20-33)32(39)37-22-6-18-34(24-37,31(38)36-21-17-26-7-4-3-5-8-26)40-29-15-11-27(12-16-29)30-23-35-30/h3-5,7-16,30H,2,6,17-24H2,1H3,(H,36,38)/q-1
InChIKeyXBDWWBNCLLRFHV-UHFFFAOYSA-N
MW649.59 g/mol
LogP2.22
Rot. Bonds10

About CID 163854764

CID 163854764 (PubChem CID 163854764) has the molecular formula C34H38IN2O3- and a molecular weight of 649.59 g/mol.

Molecular Properties

Compound NameCID 163854764
PubChem CID163854764
Molecular FormulaC34H38IN2O3-
Molecular Weight649.59 g/mol
Exact Mass649.19
IUPAC Name—
SMILESCCc1ccc(C2(C(=O)N3CCCC(Oc4ccc(C5C[I-]5)cc4)(C(=O)NCCc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C34H38IN2O3/c1-2-25-9-13-28(14-10-25)33(19-20-33)32(39)37-22-6-18-34(24-37,31(38)36-21-17-26-7-4-3-5-8-26)40-29-15-11-27(12-16-29)30-23-35-30/h3-5,7-16,30H,2,6,17-24H2,1H3,(H,36,38)/q-1
InChIKeyXBDWWBNCLLRFHV-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.59
LogP ≤ 52.22
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'}

Analyze CID 163854764 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-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24824108
N-[2-(4-methoxyphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 4682158
4-[2-[(1-phenoxycyclopropanecarbonyl)amino]ethyl]benzoic acid
CID 122107026
1-acetyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 55385035
1-(4-ethylphenoxy)cyclopentane-1-carboxylic acid
CID 82129224
1-acetyl-3-hydroxy-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 167815427
N-(2-phenylethyl)-1-[4-[(4-propylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822306
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-4-phenyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 66671151
4-benzyl-N-[2-(4-ethylphenyl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
CID 23600598
1-(4-acetylpiperazine-1-carbonyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 108974430
1-amino-N-[2-(4-ethylphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119310374

Frequently Asked Questions

What is the IUPAC name of CID 163854764?
The IUPAC name of CID 163854764 (CID 163854764) is not available.
What is the SMILES notation for CID 163854764?
The canonical SMILES for CID 163854764 is CCc1ccc(C2(C(=O)N3CCCC(Oc4ccc(C5C[I-]5)cc4)(C(=O)NCCc4ccccc4)C3)CC2)cc1.
What is the InChIKey of CID 163854764?
The InChIKey is XBDWWBNCLLRFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38IN2O3/c1-2-25-9-13-28(14-10-25)33(19-20-33)32(39)37-22-6-18-34(24-37,31(38)36-21-17-26-7-4-3-5-8-26)40-29-15-11-27(12-16-29)30-23-35-30/h3-5,7-16,30H,2,6,17-24H2,1H3,(H,36,38)/q-1.
What are the key properties of CID 163854764?
CID 163854764 has a molecular weight of 649.59 g/mol, XLogP of 2.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163854764 is sourced from PubChem (CID 163854764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).