tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

C20H30ClN3O4 — CID 58002083

IUPACtert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCOc1cc(C(=O)NCC2CCC(CNC(=O)OC(C)(C)C)CC2)cc(Cl)n1
InChIInChI=1S/C20H30ClN3O4/c1-20(2,3)28-19(26)23-12-14-7-5-13(6-8-14)11-22-18(25)15-9-16(21)24-17(10-15)27-4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyDIWOEDVMNVVQNE-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 58002083) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID58002083
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Nametert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCOc1cc(C(=O)NCC2CCC(CNC(=O)OC(C)(C)C)CC2)cc(Cl)n1
InChIInChI=1S/C20H30ClN3O4/c1-20(2,3)28-19(26)23-12-14-7-5-13(6-8-14)11-22-18(25)15-9-16(21)24-17(10-15)27-4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyDIWOEDVMNVVQNE-UHFFFAOYSA-N
XLogP3.80
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
CID 58002056
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
2-chloro-N-cycloheptyl-6-methoxypyridine-4-carboxamide
CID 84580873
2-chloro-N-[3-(dimethylamino)propyl]-6-methoxypyridine-4-carboxamide
CID 84580910
methyl 6-methoxy-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
CID 67209275
tert-butyl N-[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919244
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
2-chloro-6-methoxypyridine-4-carboxylic acid;ethane
CID 143103207
2,6-dichloro-N-[(3-hydroxycyclobutyl)methyl]pyridine-4-carboxamide
CID 66004828
tert-butyl N-[4-[[(3,5-difluoro-4-hydroxybenzoyl)amino]methyl]cyclohexyl]carbamate
CID 175625005
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
2-chloro-6-(propylamino)-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (CID 58002083) is tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is COc1cc(C(=O)NCC2CCC(CNC(=O)OC(C)(C)C)CC2)cc(Cl)n1.
What is the InChIKey of tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is DIWOEDVMNVVQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-20(2,3)28-19(26)23-12-14-7-5-13(6-8-14)11-22-18(25)15-9-16(21)24-17(10-15)27-4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 411.93 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2-chloro-6-methoxypyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 58002083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).