N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide

C20H28N2O3 — CID 5108050

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H28N2O3/c1-25-18-9-7-17(8-10-18)15-22-20(24)12-11-19(23)21-14-13-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-15H2,1H3,(H,21,23)(H,22,24)
InChIKeyMTGVZNKCNNKJST-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.10
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide (PubChem CID 5108050) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
PubChem CID5108050
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H28N2O3/c1-25-18-9-7-17(8-10-18)15-22-20(24)12-11-19(23)21-14-13-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-15H2,1H3,(H,21,23)(H,22,24)
InChIKeyMTGVZNKCNNKJST-UHFFFAOYSA-N
XLogP3.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]propanediamide
CID 108942894
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146370
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113121461
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
N-[2-(cyclohexen-1-yl)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110407479
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713905
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110437770
N-benzyl-3-[2-(cyclohexen-1-yl)ethylamino]propanamide
CID 109014814
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide (CID 5108050) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide is COc1ccc(CNC(=O)CCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide?
The InChIKey is MTGVZNKCNNKJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-25-18-9-7-17(8-10-18)15-22-20(24)12-11-19(23)21-14-13-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-15H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide has a molecular weight of 344.45 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide is sourced from PubChem (CID 5108050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).