4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide

C19H35N3O2 — CID 98800182

IUPAC4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H35N3O2/c1-19(2,14-23)6-3-7-20-18(24)22-10-8-21(9-11-22)17-13-15-4-5-16(17)12-15/h15-17,23H,3-14H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyQFKUODGPAFHZIM-ULQDDVLXSA-N
MW337.51 g/mol
LogP2.30
Rot. Bonds6

About 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide

4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide (PubChem CID 98800182) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide
PubChem CID98800182
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H35N3O2/c1-19(2,14-23)6-3-7-20-18(24)22-10-8-21(9-11-22)17-13-15-4-5-16(17)12-15/h15-17,23H,3-14H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyQFKUODGPAFHZIM-ULQDDVLXSA-N
XLogP2.30
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 24748474
3-(hydroxymethyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)piperidine-1-carboxamide
CID 60481051
4-(2-bicyclo[2.2.1]heptanyl)-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide
CID 71857216
(3S)-3-(hydroxymethyl)-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-1-carboxamide
CID 98646019
4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide
CID 98800181
(3R)-3-(hydroxymethyl)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-1-carboxamide
CID 99862101
(3R)-3-(hydroxymethyl)-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-1-carboxamide
CID 100899093
4-(1-hydroxyethyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)piperidine-1-carboxamide
CID 111438241
4-(2-bicyclo[2.2.1]heptanyl)-N-(4-hydroxycyclohexyl)piperazine-1-carboxamide
CID 111702336
4-(2-bicyclo[2.2.1]heptanyl)-N-(4-hydroxy-2,2-dimethylpentyl)piperazine-1-carboxamide
CID 111722455
N-(5-hydroxy-4,4-dimethylpentyl)-4-(4-methylcyclohexyl)piperazine-1-carboxamide
CID 112045558
4-(2-bicyclo[2.2.1]heptanyl)-N-(5-hydroxypentan-2-yl)piperazine-1-carboxamide
CID 112143377

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide (CID 98800182) is 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide is CC(C)(CO)CCCNC(=O)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide?
The InChIKey is QFKUODGPAFHZIM-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-19(2,14-23)6-3-7-20-18(24)22-10-8-21(9-11-22)17-13-15-4-5-16(17)12-15/h15-17,23H,3-14H2,1-2H3,(H,20,24)/t15-,16-,17-/m0/s1.
What are the key properties of 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide?
4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide has a molecular weight of 337.51 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide is sourced from PubChem (CID 98800182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).