[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate

C18H27ClIN3O2 — CID 167425709

IUPAC[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(CNc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C18H27ClIN3O2/c1-18(2,3)23-17(24)25-11-13-6-4-12(5-7-13)9-21-15-8-16(19)22-10-14(15)20/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyFIYTYPBEVAZDPD-UHFFFAOYSA-N
MW479.79 g/mol
LogP5.08
Rot. Bonds5

About [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate

[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate (PubChem CID 167425709) has the molecular formula C18H27ClIN3O2 and a molecular weight of 479.79 g/mol. Its IUPAC name is [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate
PubChem CID167425709
Molecular FormulaC18H27ClIN3O2
Molecular Weight479.79 g/mol
Exact Mass479.08
IUPAC Name[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(CNc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C18H27ClIN3O2/c1-18(2,3)23-17(24)25-11-13-6-4-12(5-7-13)9-21-15-8-16(19)22-10-14(15)20/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyFIYTYPBEVAZDPD-UHFFFAOYSA-N
XLogP5.08
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-(5-formyl-3-methyl-2-pyridinyl)piperidin-4-yl]methyl N-tert-butylcarbamate
CID 154673240
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
CID 175222275
6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide
CID 167425441
[6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-3-pyridinyl]-(4-fluorophenyl)methanone
CID 167425467
4-[(2-chloro-5-iodo-4-pyridinyl)amino]cyclohexan-1-ol
CID 167426088
6-chloro-4-(cyclopropylamino)-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 176871377
[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl N-tert-butylcarbamate
CID 174605305
cyclopropylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22966825
4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]-4-fluoropiperidine-1-carboxylic acid
CID 87133359
[(2S)-azetidin-2-yl]methyl N-tert-butylcarbamate
CID 175554542
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
(1,2,6-trimethyl-3,4-dihydro-2H-pyridin-4-yl)methyl N-tert-butylcarbamate
CID 153408577

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate?
The IUPAC name of [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate (CID 167425709) is [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1CCC(CNc2cc(Cl)ncc2I)CC1.
What is the InChIKey of [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate?
The InChIKey is FIYTYPBEVAZDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClIN3O2/c1-18(2,3)23-17(24)25-11-13-6-4-12(5-7-13)9-21-15-8-16(19)22-10-14(15)20/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate?
[4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate has a molecular weight of 479.79 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-chloro-5-iodo-4-pyridinyl)amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 167425709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).