(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide

C17H23NO4 — CID 25396191

IUPAC(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CC=CCC2)cc(OC)c1OC
InChIInChI=1S/C17H23NO4/c1-20-14-9-12(10-15(21-2)16(14)22-3)11-18-17(19)13-7-5-4-6-8-13/h4-5,9-10,13H,6-8,11H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyHBLSHYBEAQFSHN-CYBMUJFWSA-N
MW305.37 g/mol
LogP2.68
Rot. Bonds6

About (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 25396191) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID25396191
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CC=CCC2)cc(OC)c1OC
InChIInChI=1S/C17H23NO4/c1-20-14-9-12(10-15(21-2)16(14)22-3)11-18-17(19)13-7-5-4-6-8-13/h4-5,9-10,13H,6-8,11H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyHBLSHYBEAQFSHN-CYBMUJFWSA-N
XLogP2.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120618500
(3S)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 99970361
N-[(1S)-cyclohex-3-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 124607013
2-(cyclooctylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8559125
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
(1R)-N-[[2-(methoxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 32601690
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 26444974
(1S)-N-[2-(2,5-dimethoxyphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 94484941
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119691568
N-[3-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]cyclohexanecarboxamide
CID 24595817
1-[(2-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775353

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide (CID 25396191) is (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide is COc1cc(CNC(=O)[C@@H]2CC=CCC2)cc(OC)c1OC.
What is the InChIKey of (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HBLSHYBEAQFSHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO4/c1-20-14-9-12(10-15(21-2)16(14)22-3)11-18-17(19)13-7-5-4-6-8-13/h4-5,9-10,13H,6-8,11H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 305.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 25396191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).