(2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide

C18H29N3O5 — CID 141342392

IUPAC(2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide
SMILESCOc1ccc(N2CCN(O[C@@H](CC(C)C)[C@@H](O)C(=O)NO)CC2)cc1
InChIInChI=1S/C18H29N3O5/c1-13(2)12-16(17(22)18(23)19-24)26-21-10-8-20(9-11-21)14-4-6-15(25-3)7-5-14/h4-7,13,16-17,22,24H,8-12H2,1-3H3,(H,19,23)/t16-,17+/m0/s1
InChIKeyNZUYXEXYEHROQJ-DLBZAZTESA-N
MW367.45 g/mol
LogP1.03
Rot. Bonds8

About (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide

(2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide (PubChem CID 141342392) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide.

Molecular Properties

Compound Name(2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide
PubChem CID141342392
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name(2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide
SMILESCOc1ccc(N2CCN(O[C@@H](CC(C)C)[C@@H](O)C(=O)NO)CC2)cc1
InChIInChI=1S/C18H29N3O5/c1-13(2)12-16(17(22)18(23)19-24)26-21-10-8-20(9-11-21)14-4-6-15(25-3)7-5-14/h4-7,13,16-17,22,24H,8-12H2,1-3H3,(H,19,23)/t16-,17+/m0/s1
InChIKeyNZUYXEXYEHROQJ-DLBZAZTESA-N
XLogP1.03
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide
CID 11597435
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 46162037
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87404400
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 18078494
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8587824
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propylpropanamide
CID 51242874
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18078500
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide?
The IUPAC name of (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide (CID 141342392) is (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide.
What is the SMILES notation for (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide?
The canonical SMILES for (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide is COc1ccc(N2CCN(O[C@@H](CC(C)C)[C@@H](O)C(=O)NO)CC2)cc1.
What is the InChIKey of (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide?
The InChIKey is NZUYXEXYEHROQJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H29N3O5/c1-13(2)12-16(17(22)18(23)19-24)26-21-10-8-20(9-11-21)14-4-6-15(25-3)7-5-14/h4-7,13,16-17,22,24H,8-12H2,1-3H3,(H,19,23)/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide?
(2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide has a molecular weight of 367.45 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide is sourced from PubChem (CID 141342392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).