1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide

C16H29N2O2+ — CID 2187003

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide
SMILESCOCCNC(=O)C1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-20-12-9-17-16(19)15-7-10-18(11-8-15)13-14-5-3-2-4-6-14/h2-3,14-15H,4-13H2,1H3,(H,17,19)/p+1/t14-/m1/s1
InChIKeyIAHKAEQTOHIIJO-CQSZACIVSA-O
MW281.42 g/mol
LogP0.40
Rot. Bonds6

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide (PubChem CID 2187003) has the molecular formula C16H29N2O2+ and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide
PubChem CID2187003
Molecular FormulaC16H29N2O2+
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide
SMILESCOCCNC(=O)C1CC[NH+](C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-20-12-9-17-16(19)15-7-10-18(11-8-15)13-14-5-3-2-4-6-14/h2-3,14-15H,4-13H2,1H3,(H,17,19)/p+1/t14-/m1/s1
InChIKeyIAHKAEQTOHIIJO-CQSZACIVSA-O
XLogP0.40
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohex-3-en-1-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 115572796
N-(3-hydroxy-4-methoxybutyl)cyclohex-3-ene-1-carboxamide
CID 103876947
N-(3-methoxypropyl)cyclopropanecarboxamide
CID 5052597
N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 110940168
methyl 2-cyclohex-3-en-1-ylacetate
CID 12739784
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 7344639
N-[2-(2-methoxyphenoxy)ethyl]cyclohex-3-ene-1-carboxamide
CID 43009468
methyl 3-cyclohex-3-en-1-ylpropanoate
CID 12772855
N-[2-(2-methoxyethylamino)ethyl]cycloheptanecarboxamide
CID 82994613
methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate
CID 112617086
N-(cyclohex-3-en-1-ylmethyl)-3,3-difluorocyclobutane-1-carboxamide
CID 126790248
N-(2-methoxyethyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145922

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide (CID 2187003) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide is COCCNC(=O)C1CC[NH+](C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
The InChIKey is IAHKAEQTOHIIJO-CQSZACIVSA-O. The full InChI is InChI=1S/C16H28N2O2/c1-20-12-9-17-16(19)15-7-10-18(11-8-15)13-14-5-3-2-4-6-14/h2-3,14-15H,4-13H2,1H3,(H,17,19)/p+1/t14-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 281.42 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-(2-methoxyethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 2187003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).