N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide

C21H33Cl2N3O3 — CID 152825323

IUPACN-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide
SMILESCCC1CCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(Cl)C4)(C2)C3)NC1
InChIInChI=1S/C21H33Cl2N3O3/c1-2-13-3-6-17(24-8-13)19(28)26-21-10-20(11-21,12-21)25-18(27)9-29-14-4-5-15(22)16(23)7-14/h13-17,24H,2-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyDAZMSSLSTVEZRG-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.46
Rot. Bonds7

About N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide

N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide (PubChem CID 152825323) has the molecular formula C21H33Cl2N3O3 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide
PubChem CID152825323
Molecular FormulaC21H33Cl2N3O3
Molecular Weight446.42 g/mol
Exact Mass445.19
IUPAC NameN-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide
SMILESCCC1CCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(Cl)C4)(C2)C3)NC1
InChIInChI=1S/C21H33Cl2N3O3/c1-2-13-3-6-17(24-8-13)19(28)26-21-10-20(11-21,12-21)25-18(27)9-29-14-4-5-15(22)16(23)7-14/h13-17,24H,2-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyDAZMSSLSTVEZRG-UHFFFAOYSA-N
XLogP2.46
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
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 N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide?
The IUPAC name of N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide (CID 152825323) is N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide?
The canonical SMILES for N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide is CCC1CCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(Cl)C4)(C2)C3)NC1.
What is the InChIKey of N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide?
The InChIKey is DAZMSSLSTVEZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N3O3/c1-2-13-3-6-17(24-8-13)19(28)26-21-10-20(11-21,12-21)25-18(27)9-29-14-4-5-15(22)16(23)7-14/h13-17,24H,2-12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide?
N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide has a molecular weight of 446.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,4-dichlorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-2-carboxamide is sourced from PubChem (CID 152825323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).