[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone

C19H27N2O2+ — CID 6939773

IUPAC[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1
InChIInChI=1S/C19H26N2O2/c1-23-18-9-5-8-17(14-18)19(22)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16/h2-3,5,8-9,14,16H,4,6-7,10-13,15H2,1H3/p+1/t16-/m1/s1
InChIKeyNZNFYXQSFOMUGX-MRXNPFEDSA-O
MW315.44 g/mol
LogP1.39
Rot. Bonds4

About [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone

[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 6939773) has the molecular formula C19H27N2O2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
PubChem CID6939773
Molecular FormulaC19H27N2O2+
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1
InChIInChI=1S/C19H26N2O2/c1-23-18-9-5-8-17(14-18)19(22)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16/h2-3,5,8-9,14,16H,4,6-7,10-13,15H2,1H3/p+1/t16-/m1/s1
InChIKeyNZNFYXQSFOMUGX-MRXNPFEDSA-O
XLogP1.39
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108846
(3-chlorophenyl)-[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108845
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 17385000
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6970799
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 29154201
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 91919018
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4754563
cyclohex-3-en-1-yl-(3-methoxyphenyl)methanone
CID 175706022

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone (CID 6939773) is [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1.
What is the InChIKey of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is NZNFYXQSFOMUGX-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H26N2O2/c1-23-18-9-5-8-17(14-18)19(22)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16/h2-3,5,8-9,14,16H,4,6-7,10-13,15H2,1H3/p+1/t16-/m1/s1.
What are the key properties of [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 315.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 6939773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).