N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide

C21H29Cl2N3O2 — CID 138626812

IUPACN-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide
SMILESCC1CCNCC1C(=O)NC12CC(C1)C(NCCOc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H29Cl2N3O2/c1-13-4-5-24-12-16(13)20(27)26-21-9-14(10-21)19(11-21)25-6-7-28-15-2-3-17(22)18(23)8-15/h2-3,8,13-14,16,19,24-25H,4-7,9-12H2,1H3,(H,26,27)
InChIKeyYOOFYCWLQLZTQQ-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.24
Rot. Bonds7

About N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide

N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide (PubChem CID 138626812) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide
PubChem CID138626812
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC NameN-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide
SMILESCC1CCNCC1C(=O)NC12CC(C1)C(NCCOc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H29Cl2N3O2/c1-13-4-5-24-12-16(13)20(27)26-21-9-14(10-21)19(11-21)25-6-7-28-15-2-3-17(22)18(23)8-15/h2-3,8,13-14,16,19,24-25H,4-7,9-12H2,1H3,(H,26,27)
InChIKeyYOOFYCWLQLZTQQ-UHFFFAOYSA-N
XLogP3.24
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cycloheptyl-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-3-carboxamide
CID 138626580
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]acetamide
CID 155303217
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
2-(3,4-dichlorophenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119534551
2-(3,4-dichlorophenoxy)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534233
N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide
CID 138626778
N-[2-(3,4-dichlorophenoxy)ethyl]-5-methyl-4,5-dihydro-1H-imidazol-2-amine
CID 122097203
2-(3,4-dichlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386912
N-[1-(3,4-dichlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 63714822
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
3-(3,4-dichlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877535
N-[2-(4-chloro-3-ethylphenoxy)ethyl]cyclopropanamine
CID 43247811

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide?
The IUPAC name of N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide (CID 138626812) is N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide is CC1CCNCC1C(=O)NC12CC(C1)C(NCCOc1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide?
The InChIKey is YOOFYCWLQLZTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2/c1-13-4-5-24-12-16(13)20(27)26-21-9-14(10-21)19(11-21)25-6-7-28-15-2-3-17(22)18(23)8-15/h2-3,8,13-14,16,19,24-25H,4-7,9-12H2,1H3,(H,26,27).
What are the key properties of N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide?
N-[3-[2-(3,4-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide has a molecular weight of 426.39 g/mol, XLogP of 3.24, 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-dichlorophenoxy)ethylamino]-1-bicyclo[2.1.1]hexanyl]-4-methylpiperidine-3-carboxamide is sourced from PubChem (CID 138626812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).