(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide

C13H19ClN3O+ — CID 7021368

IUPAC(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
SMILESNNC(=O)[C@H]1CCC[NH+](Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H18ClN3O/c14-12-5-1-3-10(7-12)8-17-6-2-4-11(9-17)13(18)16-15/h1,3,5,7,11H,2,4,6,8-9,15H2,(H,16,18)/p+1/t11-/m0/s1
InChIKeyPVGIRPPTPCFWKJ-NSHDSACASA-O
MW268.77 g/mol
LogP0.12
Rot. Bonds3

About (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide

(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide (PubChem CID 7021368) has the molecular formula C13H19ClN3O+ and a molecular weight of 268.77 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
PubChem CID7021368
Molecular FormulaC13H19ClN3O+
Molecular Weight268.77 g/mol
Exact Mass268.12
IUPAC Name(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
SMILESNNC(=O)[C@H]1CCC[NH+](Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H18ClN3O/c14-12-5-1-3-10(7-12)8-17-6-2-4-11(9-17)13(18)16-15/h1,3,5,7,11H,2,4,6,8-9,15H2,(H,16,18)/p+1/t11-/m0/s1
InChIKeyPVGIRPPTPCFWKJ-NSHDSACASA-O
XLogP0.12
TPSA59.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 50.12
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

[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
(3R)-1-[(3-chlorophenyl)methyl]-N,N-diethylpiperidin-1-ium-3-carboxamide
CID 2056160
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306029
(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6938400
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7428285
(3S)-1-(naphthalen-2-ylmethyl)piperidin-1-ium-3-carboxamide
CID 6938276
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide (CID 7021368) is (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide is NNC(=O)[C@H]1CCC[NH+](Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide?
The InChIKey is PVGIRPPTPCFWKJ-NSHDSACASA-O. The full InChI is InChI=1S/C13H18ClN3O/c14-12-5-1-3-10(7-12)8-17-6-2-4-11(9-17)13(18)16-15/h1,3,5,7,11H,2,4,6,8-9,15H2,(H,16,18)/p+1/t11-/m0/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide?
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide has a molecular weight of 268.77 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide is sourced from PubChem (CID 7021368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).