[(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

C18H29N3O2 — CID 95716910

IUPAC[(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](N(C)CCN(C)C)C2)cc1O
InChIInChI=1S/C18H29N3O2/c1-14-7-8-15(12-17(14)22)18(23)21-9-5-6-16(13-21)20(4)11-10-19(2)3/h7-8,12,16,22H,5-6,9-11,13H2,1-4H3/t16-/m0/s1
InChIKeyWZBJTXILLNHMNK-INIZCTEOSA-N
MW319.45 g/mol
LogP1.80
Rot. Bonds5

About [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

[(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (PubChem CID 95716910) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
PubChem CID95716910
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name[(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@H](N(C)CCN(C)C)C2)cc1O
InChIInChI=1S/C18H29N3O2/c1-14-7-8-15(12-17(14)22)18(23)21-9-5-6-16(13-21)20(4)11-10-19(2)3/h7-8,12,16,22H,5-6,9-11,13H2,1-4H3/t16-/m0/s1
InChIKeyWZBJTXILLNHMNK-INIZCTEOSA-N
XLogP1.80
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone 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

[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95555458
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63397948
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613
[3-(2-hydroxyethyl)piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 103957620
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 56899449

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (CID 95716910) is [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC[C@H](N(C)CCN(C)C)C2)cc1O.
What is the InChIKey of [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The InChIKey is WZBJTXILLNHMNK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-7-8-15(12-17(14)22)18(23)21-9-5-6-16(13-21)20(4)11-10-19(2)3/h7-8,12,16,22H,5-6,9-11,13H2,1-4H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
[(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone has a molecular weight of 319.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 95716910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).