N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide

C23H31ClN3O4+ — CID 90976131

IUPACN'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide
SMILESCOc1ccccc1OCC(O)C[N+]1(C(=O)NNc2c(C)cccc2Cl)CCCCC1
InChIInChI=1S/C23H30ClN3O4/c1-17-9-8-10-19(24)22(17)25-26-23(29)27(13-6-3-7-14-27)15-18(28)16-31-21-12-5-4-11-20(21)30-2/h4-5,8-12,18,25,28H,3,6-7,13-16H2,1-2H3/p+1
InChIKeyADPYYHXXRSMCSD-UHFFFAOYSA-O
MW448.97 g/mol
LogP4.13
Rot. Bonds8

About N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide

N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide (PubChem CID 90976131) has the molecular formula C23H31ClN3O4+ and a molecular weight of 448.97 g/mol. Its IUPAC name is N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide.

Molecular Properties

Compound NameN'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide
PubChem CID90976131
Molecular FormulaC23H31ClN3O4+
Molecular Weight448.97 g/mol
Exact Mass448.20
IUPAC NameN'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide
SMILESCOc1ccccc1OCC(O)C[N+]1(C(=O)NNc2c(C)cccc2Cl)CCCCC1
InChIInChI=1S/C23H30ClN3O4/c1-17-9-8-10-19(24)22(17)25-26-23(29)27(13-6-3-7-14-27)15-18(28)16-31-21-12-5-4-11-20(21)30-2/h4-5,8-12,18,25,28H,3,6-7,13-16H2,1-2H3/p+1
InChIKeyADPYYHXXRSMCSD-UHFFFAOYSA-O
XLogP4.13
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 60898981
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CID 65038779
1-(2-methylphenoxy)-3-(piperidin-1-ylamino)propan-2-ol
CID 83014174
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1-(2-methoxy-6-methylphenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]urea
CID 125168159
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CID 62414951
2,3-dihydroxybutanedioic acid;N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
CID 45280732
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
3-(2,6-dichlorophenyl)-N-[1-(2-methoxyphenoxy)propan-2-yl]propanamide
CID 133225046
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N-methylacetamide
CID 60901229
1-(2-methoxyphenoxy)-3-[(1-methylcyclopropyl)amino]propan-2-ol
CID 113485421
2-[4-[(2R)-3-(2-chloro-6-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 169436622

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide?
The IUPAC name of N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide (CID 90976131) is N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide.
What is the SMILES notation for N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide?
The canonical SMILES for N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide is COc1ccccc1OCC(O)C[N+]1(C(=O)NNc2c(C)cccc2Cl)CCCCC1.
What is the InChIKey of N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide?
The InChIKey is ADPYYHXXRSMCSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30ClN3O4/c1-17-9-8-10-19(24)22(17)25-26-23(29)27(13-6-3-7-14-27)15-18(28)16-31-21-12-5-4-11-20(21)30-2/h4-5,8-12,18,25,28H,3,6-7,13-16H2,1-2H3/p+1.
What are the key properties of N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide?
N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide has a molecular weight of 448.97 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide is sourced from PubChem (CID 90976131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).