(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

C21H34N3O2+ — CID 9461962

IUPAC(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)NC3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-17(21(25)22-18-7-5-3-4-6-8-18)23-13-15-24(16-14-23)19-9-11-20(26-2)12-10-19/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeySVBXKNAHVSFOKA-QGZVFWFLSA-O
MW360.52 g/mol
LogP1.63
Rot. Bonds5

About (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9461962) has the molecular formula C21H34N3O2+ and a molecular weight of 360.52 g/mol. Its IUPAC name is (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9461962
Molecular FormulaC21H34N3O2+
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)NC3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-17(21(25)22-18-7-5-3-4-6-8-18)23-13-15-24(16-14-23)19-9-11-20(26-2)12-10-19/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1
InChIKeySVBXKNAHVSFOKA-QGZVFWFLSA-O
XLogP1.63
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2R)-N-cycloheptyl-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276816
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2S)-N-cyclopentyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 2576020
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461849
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
CID 8587141
N-(cyclohexylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655453
N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18093958
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820
(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
CID 7777019
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9461962) is (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1ccc(N2CC[NH+]([C@H](C)C(=O)NC3CCCCCC3)CC2)cc1.
What is the InChIKey of (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is SVBXKNAHVSFOKA-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H33N3O2/c1-17(21(25)22-18-7-5-3-4-6-8-18)23-13-15-24(16-14-23)19-9-11-20(26-2)12-10-19/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 360.52 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9461962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).