N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide

C23H44ClN3O — CID 58457537

IUPACN-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide
SMILESCCNCCC(=O)N[C@@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H44ClN3O/c1-6-25-13-11-22(28)26-21(17(2)3)15-27-14-12-20(23(4,5)16-27)18-7-9-19(24)10-8-18/h17-21,25H,6-16H2,1-5H3,(H,26,28)/t18?,19?,20?,21-/m0/s1
InChIKeyCSJQABAFBWRKIL-FNNAPWSISA-N
MW414.08 g/mol
LogP4.27
Rot. Bonds9

About N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide

N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide (PubChem CID 58457537) has the molecular formula C23H44ClN3O and a molecular weight of 414.08 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide
PubChem CID58457537
Molecular FormulaC23H44ClN3O
Molecular Weight414.08 g/mol
Exact Mass413.32
IUPAC NameN-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide
SMILESCCNCCC(=O)N[C@@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H44ClN3O/c1-6-25-13-11-22(28)26-21(17(2)3)15-27-14-12-20(23(4,5)16-27)18-7-9-19(24)10-8-18/h17-21,25H,6-16H2,1-5H3,(H,26,28)/t18?,19?,20?,21-/m0/s1
InChIKeyCSJQABAFBWRKIL-FNNAPWSISA-N
XLogP4.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.08
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(3-hydroxypropyl)urea;methane;trihydrate
CID 157342042
N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-2-(cyclohexa-1,3-dien-1-ylamino)acetamide
CID 58457791
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate
CID 157312759
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate
CID 158631223
N-[(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,4a,5,6,7,8,8a-octahydroquinoxaline-6-carboxamide
CID 123524456
(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[2-[4-(methoxymethyl)cyclohexyl]oxyethyl]-3-methylbutan-2-amine
CID 58457573
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine
CID 58457358
N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
CID 159459281
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
CID 58457611
[4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate
CID 160975336
[3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohex-2-en-1-yl]methanol
CID 58457711
[5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate
CID 157154631

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide (CID 58457537) is N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide is CCNCCC(=O)N[C@@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide?
The InChIKey is CSJQABAFBWRKIL-FNNAPWSISA-N. The full InChI is InChI=1S/C23H44ClN3O/c1-6-25-13-11-22(28)26-21(17(2)3)15-27-14-12-20(23(4,5)16-27)18-7-9-19(24)10-8-18/h17-21,25H,6-16H2,1-5H3,(H,26,28)/t18?,19?,20?,21-/m0/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide?
N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide has a molecular weight of 414.08 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-(ethylamino)propanamide is sourced from PubChem (CID 58457537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).