tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate

C18H27IN2O2 — CID 103730154

IUPACtert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1I
InChIInChI=1S/C18H27IN2O2/c1-13-5-6-15(11-16(13)19)20-12-14-7-9-21(10-8-14)17(22)23-18(2,3)4/h5-6,11,14,20H,7-10,12H2,1-4H3
InChIKeyPIIWZXXXQAJCQG-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate (PubChem CID 103730154) has the molecular formula C18H27IN2O2 and a molecular weight of 430.33 g/mol. Its IUPAC name is tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
PubChem CID103730154
Molecular FormulaC18H27IN2O2
Molecular Weight430.33 g/mol
Exact Mass430.11
IUPAC Nametert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1I
InChIInChI=1S/C18H27IN2O2/c1-13-5-6-15(11-16(13)19)20-12-14-7-9-21(10-8-14)17(22)23-18(2,3)4/h5-6,11,14,20H,7-10,12H2,1-4H3
InChIKeyPIIWZXXXQAJCQG-UHFFFAOYSA-N
XLogP4.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3-iodo-4-methylanilino)methyl]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-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
CID 67803080
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate (CID 103730154) is tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate is Cc1ccc(NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1I.
What is the InChIKey of tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is PIIWZXXXQAJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IN2O2/c1-13-5-6-15(11-16(13)19)20-12-14-7-9-21(10-8-14)17(22)23-18(2,3)4/h5-6,11,14,20H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 430.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103730154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).