(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide

C16H26N3O+ — CID 7428250

IUPAC(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide
SMILESCC(C)c1ccc(C[NH+]2CCC[C@H](C(=O)NN)C2)cc1
InChIInChI=1S/C16H25N3O/c1-12(2)14-7-5-13(6-8-14)10-19-9-3-4-15(11-19)16(20)18-17/h5-8,12,15H,3-4,9-11,17H2,1-2H3,(H,18,20)/p+1/t15-/m0/s1
InChIKeyXUFLNHYJWCEETJ-HNNXBMFYSA-O
MW276.40 g/mol
LogP0.59
Rot. Bonds4

About (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide

(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide (PubChem CID 7428250) has the molecular formula C16H26N3O+ and a molecular weight of 276.40 g/mol. Its IUPAC name is (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide
PubChem CID7428250
Molecular FormulaC16H26N3O+
Molecular Weight276.40 g/mol
Exact Mass276.21
IUPAC Name(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide
SMILESCC(C)c1ccc(C[NH+]2CCC[C@H](C(=O)NN)C2)cc1
InChIInChI=1S/C16H25N3O/c1-12(2)14-7-5-13(6-8-14)10-19-9-3-4-15(11-19)16(20)18-17/h5-8,12,15H,3-4,9-11,17H2,1-2H3,(H,18,20)/p+1/t15-/m0/s1
InChIKeyXUFLNHYJWCEETJ-HNNXBMFYSA-O
XLogP0.59
TPSA59.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7428285
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
(3S)-1-(naphthalen-2-ylmethyl)piperidin-1-ium-3-carboxamide
CID 6938276
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8616885
(3S)-1-[(4-cyanophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 40787120
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978967
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]cyclopentanecarboxamide
CID 119525287
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300679

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide?
The IUPAC name of (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide (CID 7428250) is (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide.
What is the SMILES notation for (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide?
The canonical SMILES for (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide is CC(C)c1ccc(C[NH+]2CCC[C@H](C(=O)NN)C2)cc1.
What is the InChIKey of (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide?
The InChIKey is XUFLNHYJWCEETJ-HNNXBMFYSA-O. The full InChI is InChI=1S/C16H25N3O/c1-12(2)14-7-5-13(6-8-14)10-19-9-3-4-15(11-19)16(20)18-17/h5-8,12,15H,3-4,9-11,17H2,1-2H3,(H,18,20)/p+1/t15-/m0/s1.
What are the key properties of (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide?
(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide has a molecular weight of 276.40 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-3-carbohydrazide is sourced from PubChem (CID 7428250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).