2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide

C28H44ClN3O4 — CID 123961254

IUPAC2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide
SMILESCOC1(C(C)CN)CCCC1C(=O)NC(C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIInChI=1S/C28H44ClN3O4/c1-18(2)23(31-24(33)22-8-7-13-27(22,36-6)19(3)16-30)25(34)32-15-14-28(35,26(4,5)17-32)20-9-11-21(29)12-10-20/h9-12,18-19,22-23,35H,7-8,13-17,30H2,1-6H3,(H,31,33)
InChIKeyGNLDFTMFHQUQFZ-UHFFFAOYSA-N
MW522.13 g/mol
LogP3.71
Rot. Bonds8

About 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide

2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide (PubChem CID 123961254) has the molecular formula C28H44ClN3O4 and a molecular weight of 522.13 g/mol. Its IUPAC name is 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide
PubChem CID123961254
Molecular FormulaC28H44ClN3O4
Molecular Weight522.13 g/mol
Exact Mass521.30
IUPAC Name2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide
SMILESCOC1(C(C)CN)CCCC1C(=O)NC(C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIInChI=1S/C28H44ClN3O4/c1-18(2)23(31-24(33)22-8-7-13-27(22,36-6)19(3)16-30)25(34)32-15-14-28(35,26(4,5)17-32)20-9-11-21(29)12-10-20/h9-12,18-19,22-23,35H,7-8,13-17,30H2,1-6H3,(H,31,33)
InChIKeyGNLDFTMFHQUQFZ-UHFFFAOYSA-N
XLogP3.71
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.13
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide (CID 123961254) is 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide is COC1(C(C)CN)CCCC1C(=O)NC(C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C.
What is the InChIKey of 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide?
The InChIKey is GNLDFTMFHQUQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClN3O4/c1-18(2)23(31-24(33)22-8-7-13-27(22,36-6)19(3)16-30)25(34)32-15-14-28(35,26(4,5)17-32)20-9-11-21(29)12-10-20/h9-12,18-19,22-23,35H,7-8,13-17,30H2,1-6H3,(H,31,33).
What are the key properties of 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide?
2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide has a molecular weight of 522.13 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropan-2-yl)-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 123961254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).