tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate

C27H35IN2O4 — CID 68799750

IUPACtert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)CCCOc2ccc(I)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H35IN2O4/c1-19-7-10-22(29-25(31)6-5-17-33-23-11-8-21(28)9-12-23)18-24(19)20-13-15-30(16-14-20)26(32)34-27(2,3)4/h7-12,18,20H,5-6,13-17H2,1-4H3,(H,29,31)
InChIKeyJCMJAEGSQAJLBR-UHFFFAOYSA-N
MW578.49 g/mol
LogP6.51
Rot. Bonds7

About tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 68799750) has the molecular formula C27H35IN2O4 and a molecular weight of 578.49 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate
PubChem CID68799750
Molecular FormulaC27H35IN2O4
Molecular Weight578.49 g/mol
Exact Mass578.16
IUPAC Nametert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)CCCOc2ccc(I)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H35IN2O4/c1-19-7-10-22(29-25(31)6-5-17-33-23-11-8-21(28)9-12-23)18-24(19)20-13-15-30(16-14-20)26(32)34-27(2,3)4/h7-12,18,20H,5-6,13-17H2,1-4H3,(H,29,31)
InChIKeyJCMJAEGSQAJLBR-UHFFFAOYSA-N
XLogP6.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate 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

tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate
CID 68796604
tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate
CID 22049236
tert-butyl 4-[2-methoxy-5-(2-methylpropanoylamino)phenyl]piperidine-1-carboxylate
CID 18446887
tert-butyl (3S)-3-[(4-iodophenyl)carbamoyloxy]pyrrolidine-1-carboxylate
CID 169298617
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108881535
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate (CID 68799750) is tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)CCCOc2ccc(I)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate?
The InChIKey is JCMJAEGSQAJLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35IN2O4/c1-19-7-10-22(29-25(31)6-5-17-33-23-11-8-21(28)9-12-23)18-24(19)20-13-15-30(16-14-20)26(32)34-27(2,3)4/h7-12,18,20H,5-6,13-17H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 578.49 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(4-iodophenoxy)butanoylamino]-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68799750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).