N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide

C18H28N2O2S — CID 111697205

IUPACN-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NCc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C18H28N2O2S/c1-23-12-4-7-18(22)19-13-15-5-2-3-6-16(15)14-20-10-8-17(21)9-11-20/h2-3,5-6,17,21H,4,7-14H2,1H3,(H,19,22)
InChIKeyOMYMFSFPGNXJCG-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.40
Rot. Bonds8

About N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide

N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 111697205) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
PubChem CID111697205
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC NameN-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NCc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C18H28N2O2S/c1-23-12-4-7-18(22)19-13-15-5-2-3-6-16(15)14-20-10-8-17(21)9-11-20/h2-3,5-6,17,21H,4,7-14H2,1H3,(H,19,22)
InChIKeyOMYMFSFPGNXJCG-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 111520289
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-yloxypropanamide
CID 111697213
2-(4-aminophenyl)-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119895665
4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845148
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methylpyrrolidin-1-yl)acetamide
CID 111781740
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 71980057
3-amino-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide
CID 119954117
N-[2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 154839761
1-amino-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 119895679
2-amino-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119947378
1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea
CID 111796216
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methylbenzamide
CID 111520307

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide (CID 111697205) is N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide is CSCCCC(=O)NCc1ccccc1CN1CCC(O)CC1.
What is the InChIKey of N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is OMYMFSFPGNXJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-23-12-4-7-18(22)19-13-15-5-2-3-6-16(15)14-20-10-8-17(21)9-11-20/h2-3,5-6,17,21H,4,7-14H2,1H3,(H,19,22).
What are the key properties of N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide?
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 336.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 111697205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).