(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C21H33N3O6 — CID 143172592

IUPAC(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCOc1ccc(N2CCN(C(=O)C(CC(C)C)[C@H](O)C(=O)NO)C(C)C2)cc1OC
InChIInChI=1S/C21H33N3O6/c1-13(2)10-16(19(25)20(26)22-28)21(27)24-9-8-23(12-14(24)3)15-6-7-17(29-4)18(11-15)30-5/h6-7,11,13-14,16,19,25,28H,8-10,12H2,1-5H3,(H,22,26)/t14?,16?,19-/m0/s1
InChIKeyQZTGELZTNGTCHL-KJXMEXGPSA-N
MW423.51 g/mol
LogP1.27
Rot. Bonds8

About (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 143172592) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID143172592
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCOc1ccc(N2CCN(C(=O)C(CC(C)C)[C@H](O)C(=O)NO)C(C)C2)cc1OC
InChIInChI=1S/C21H33N3O6/c1-13(2)10-16(19(25)20(26)22-28)21(27)24-9-8-23(12-14(24)3)15-6-7-17(29-4)18(11-15)30-5/h6-7,11,13-14,16,19,25,28H,8-10,12H2,1-5H3,(H,22,26)/t14?,16?,19-/m0/s1
InChIKeyQZTGELZTNGTCHL-KJXMEXGPSA-N
XLogP1.27
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 143172592) is (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is COc1ccc(N2CCN(C(=O)C(CC(C)C)[C@H](O)C(=O)NO)C(C)C2)cc1OC.
What is the InChIKey of (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is QZTGELZTNGTCHL-KJXMEXGPSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-13(2)10-16(19(25)20(26)22-28)21(27)24-9-8-23(12-14(24)3)15-6-7-17(29-4)18(11-15)30-5/h6-7,11,13-14,16,19,25,28H,8-10,12H2,1-5H3,(H,22,26)/t14?,16?,19-/m0/s1.
What are the key properties of (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 423.51 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 143172592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).