[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate

C21H30N4O5 — CID 87348490

IUPAC[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C21H30N4O5/c1-23(2)21(28)30-16-8-9-17(18(14-16)19(26)22-29)20(27)25-12-10-24(11-13-25)15-6-4-3-5-7-15/h3-7,16-18,29H,8-14H2,1-2H3,(H,22,26)/t16-,17-,18-/m0/s1
InChIKeyNTFRAUSGPGBKKK-BZSNNMDCSA-N
MW418.49 g/mol
LogP1.32
Rot. Bonds4

About [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate

[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate (PubChem CID 87348490) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
PubChem CID87348490
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C21H30N4O5/c1-23(2)21(28)30-16-8-9-17(18(14-16)19(26)22-29)20(27)25-12-10-24(11-13-25)15-6-4-3-5-7-15/h3-7,16-18,29H,8-14H2,1-2H3,(H,22,26)/t16-,17-,18-/m0/s1
InChIKeyNTFRAUSGPGBKKK-BZSNNMDCSA-N
XLogP1.32
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348582
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
[3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N-cyclopentylcarbamate
CID 87348642
methyl 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]oxypiperidine-1-carboxylate
CID 87348641
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] 2,3-dihydroindole-1-carboxylate
CID 87348446
(1R,2R,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530021
trans-(1S,2S)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530020
(1S,2S,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87349374
(1S,2S,5R)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)-5-pyridin-2-yloxycyclohexane-1-carboxamide
CID 87349458
5-(3-chlorophenoxy)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 91507292
(1S,2S,5R)-5-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87348210
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate?
The IUPAC name of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate (CID 87348490) is [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate.
What is the SMILES notation for [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate?
The canonical SMILES for [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.
What is the InChIKey of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate?
The InChIKey is NTFRAUSGPGBKKK-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-23(2)21(28)30-16-8-9-17(18(14-16)19(26)22-29)20(27)25-12-10-24(11-13-25)15-6-4-3-5-7-15/h3-7,16-18,29H,8-14H2,1-2H3,(H,22,26)/t16-,17-,18-/m0/s1.
What are the key properties of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate?
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate has a molecular weight of 418.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate is sourced from PubChem (CID 87348490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).