[2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate

C20H30BrN3O3 — CID 177253663

IUPAC[2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2cc(CBr)ccn2)CC1
InChIInChI=1S/C20H30BrN3O3/c1-13-5-7-15(8-6-13)17(27-19(26)24-20(2,3)4)18(25)23-16-11-14(12-21)9-10-22-16/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyXKCBICZBNOKNPA-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.63
Rot. Bonds5

About [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate

[2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate (PubChem CID 177253663) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
PubChem CID177253663
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Name[2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2cc(CBr)ccn2)CC1
InChIInChI=1S/C20H30BrN3O3/c1-13-5-7-15(8-6-13)17(27-19(26)24-20(2,3)4)18(25)23-16-11-14(12-21)9-10-22-16/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyXKCBICZBNOKNPA-UHFFFAOYSA-N
XLogP4.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The IUPAC name of [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate (CID 177253663) is [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate is CC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2cc(CBr)ccn2)CC1.
What is the InChIKey of [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The InChIKey is XKCBICZBNOKNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-13-5-7-15(8-6-13)17(27-19(26)24-20(2,3)4)18(25)23-16-11-14(12-21)9-10-22-16/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,24,26)(H,22,23,25).
What are the key properties of [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
[2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate has a molecular weight of 440.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(bromomethyl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate is sourced from PubChem (CID 177253663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).