N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide

C21H33N3O3 — CID 142043188

IUPACN-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide
SMILESCCCC[C@H](CN(C)C=O)C(=O)N1CCN(Cc2ccc(C)c(O)c2)CC1
InChIInChI=1S/C21H33N3O3/c1-4-5-6-19(15-22(3)16-25)21(27)24-11-9-23(10-12-24)14-18-8-7-17(2)20(26)13-18/h7-8,13,16,19,26H,4-6,9-12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyXGEFZSHJGGQPRK-LJQANCHMSA-N
MW375.51 g/mol
LogP2.24
Rot. Bonds9

About N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide

N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide (PubChem CID 142043188) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide
PubChem CID142043188
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide
SMILESCCCC[C@H](CN(C)C=O)C(=O)N1CCN(Cc2ccc(C)c(O)c2)CC1
InChIInChI=1S/C21H33N3O3/c1-4-5-6-19(15-22(3)16-25)21(27)24-11-9-23(10-12-24)14-18-8-7-17(2)20(26)13-18/h7-8,13,16,19,26H,4-6,9-12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyXGEFZSHJGGQPRK-LJQANCHMSA-N
XLogP2.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone
CID 71188810
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
N-hydroxy-N-[2-[4-(1H-indol-7-yl)piperazine-1-carbonyl]hexyl]formamide
CID 22594056
3-(3-hydroxy-4-methylphenyl)-2-methyl-1-piperidin-1-ylpropan-1-one
CID 66609867
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773
1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one
CID 21472246
(2R)-N-[3,3-dimethyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 90737405
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide?
The IUPAC name of N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide (CID 142043188) is N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide.
What is the SMILES notation for N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide?
The canonical SMILES for N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide is CCCC[C@H](CN(C)C=O)C(=O)N1CCN(Cc2ccc(C)c(O)c2)CC1.
What is the InChIKey of N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide?
The InChIKey is XGEFZSHJGGQPRK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-5-6-19(15-22(3)16-25)21(27)24-11-9-23(10-12-24)14-18-8-7-17(2)20(26)13-18/h7-8,13,16,19,26H,4-6,9-12,14-15H2,1-3H3/t19-/m1/s1.
What are the key properties of N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide?
N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide has a molecular weight of 375.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carbonyl]hexyl]-N-methylformamide is sourced from PubChem (CID 142043188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).