(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol

C23H35N3O3 — CID 155911930

IUPAC(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(Cc2ccccc2OCCCCn2ccnc2)C[C@@H]1O
InChIInChI=1S/C23H35N3O3/c1-2-9-23(18-27)10-13-26(17-22(23)28)16-20-7-3-4-8-21(20)29-15-6-5-12-25-14-11-24-19-25/h3-4,7-8,11,14,19,22,27-28H,2,5-6,9-10,12-13,15-18H2,1H3/t22-,23+/m0/s1
InChIKeyNDABDBSFOFWZCR-XZOQPEGZSA-N
MW401.55 g/mol
LogP3.09
Rot. Bonds11

About (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol

(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol (PubChem CID 155911930) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
PubChem CID155911930
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(Cc2ccccc2OCCCCn2ccnc2)C[C@@H]1O
InChIInChI=1S/C23H35N3O3/c1-2-9-23(18-27)10-13-26(17-22(23)28)16-20-7-3-4-8-21(20)29-15-6-5-12-25-14-11-24-19-25/h3-4,7-8,11,14,19,22,27-28H,2,5-6,9-10,12-13,15-18H2,1H3/t22-,23+/m0/s1
InChIKeyNDABDBSFOFWZCR-XZOQPEGZSA-N
XLogP3.09
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 156606110
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493668
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol
CID 86795938
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
CID 2923042
1-[(2-ethoxyphenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 56889081
(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 56883721
(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155508518
2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694277
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol (CID 155911930) is (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol is CCC[C@]1(CO)CCN(Cc2ccccc2OCCCCn2ccnc2)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol?
The InChIKey is NDABDBSFOFWZCR-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-2-9-23(18-27)10-13-26(17-22(23)28)16-20-7-3-4-8-21(20)29-15-6-5-12-25-14-11-24-19-25/h3-4,7-8,11,14,19,22,27-28H,2,5-6,9-10,12-13,15-18H2,1H3/t22-,23+/m0/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol?
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol has a molecular weight of 401.55 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol is sourced from PubChem (CID 155911930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).