N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide

C30H41N3O4 — CID 126490733

IUPACN-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
SMILESCCCC1(O)C(C)N(CC2CC2)CCC1(CC(=O)NC(=O)NCc1ccccc1)c1cc(O)ccc1C
InChIInChI=1S/C30H41N3O4/c1-4-14-30(37)22(3)33(20-24-11-12-24)16-15-29(30,26-17-25(34)13-10-21(26)2)18-27(35)32-28(36)31-19-23-8-6-5-7-9-23/h5-10,13,17,22,24,34,37H,4,11-12,14-16,18-20H2,1-3H3,(H2,31,32,35,36)
InChIKeyHHIDNHAXFKBRHR-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.39
Rot. Bonds9

About N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide

N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide (PubChem CID 126490733) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
PubChem CID126490733
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC NameN-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
SMILESCCCC1(O)C(C)N(CC2CC2)CCC1(CC(=O)NC(=O)NCc1ccccc1)c1cc(O)ccc1C
InChIInChI=1S/C30H41N3O4/c1-4-14-30(37)22(3)33(20-24-11-12-24)16-15-29(30,26-17-25(34)13-10-21(26)2)18-27(35)32-28(36)31-19-23-8-6-5-7-9-23/h5-10,13,17,22,24,34,37H,4,11-12,14-16,18-20H2,1-3H3,(H2,31,32,35,36)
InChIKeyHHIDNHAXFKBRHR-UHFFFAOYSA-N
XLogP4.39
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4R)-1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]ethyl]formamide
CID 144643880
N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
CID 126490841
N-carbamoyl-2-[1-[(4Z)-4-ethenylhepta-4,6-dienyl]-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide;ethane
CID 144643792
N-carbamoyl-2-[1-(2-fluoroethyl)-3-hydroxy-4-(5-methoxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
CID 126490812
N-[(4aR,7S)-2-(cyclopropylmethyl)-6,8a-dihydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-7-yl]propanamide
CID 144877009
N-(cyclopropylmethyl)-N-(cyclopropylmethylcarbamoyl)-2-[3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
CID 144643819
N-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-3-phenylpropanamide
CID 158316968
N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643632
2-(cyclopropylmethyl)-3'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123329098
7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-N-(1-phenylpropan-2-yl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;formamide
CID 144643714
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 3054740

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide (CID 126490733) is N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide is CCCC1(O)C(C)N(CC2CC2)CCC1(CC(=O)NC(=O)NCc1ccccc1)c1cc(O)ccc1C.
What is the InChIKey of N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
The InChIKey is HHIDNHAXFKBRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-4-14-30(37)22(3)33(20-24-11-12-24)16-15-29(30,26-17-25(34)13-10-21(26)2)18-27(35)32-28(36)31-19-23-8-6-5-7-9-23/h5-10,13,17,22,24,34,37H,4,11-12,14-16,18-20H2,1-3H3,(H2,31,32,35,36).
What are the key properties of N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide?
N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide has a molecular weight of 507.68 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide is sourced from PubChem (CID 126490733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).