N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide

C18H32N2O3 — CID 3385343

IUPACN'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide
SMILESCC(C)OCCCNC(=O)CCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H32N2O3/c1-15(2)23-14-6-12-19-17(21)9-10-18(22)20-13-11-16-7-4-3-5-8-16/h7,15H,3-6,8-14H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyKLBYZLCCUOFGTE-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.70
Rot. Bonds11

About N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide

N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide (PubChem CID 3385343) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide
PubChem CID3385343
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC NameN'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide
SMILESCC(C)OCCCNC(=O)CCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H32N2O3/c1-15(2)23-14-6-12-19-17(21)9-10-18(22)20-13-11-16-7-4-3-5-8-16/h7,15H,3-6,8-14H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyKLBYZLCCUOFGTE-UHFFFAOYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide?
The IUPAC name of N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide (CID 3385343) is N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide.
What is the SMILES notation for N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide?
The canonical SMILES for N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide is CC(C)OCCCNC(=O)CCC(=O)NCCC1=CCCCC1.
What is the InChIKey of N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide?
The InChIKey is KLBYZLCCUOFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-15(2)23-14-6-12-19-17(21)9-10-18(22)20-13-11-16-7-4-3-5-8-16/h7,15H,3-6,8-14H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide?
N'-[2-(cyclohexen-1-yl)ethyl]-N-(3-propan-2-yloxypropyl)butanediamide has a molecular weight of 324.47 g/mol, XLogP of 2.70, 11 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-(3-propan-2-yloxypropyl)butanediamide is sourced from PubChem (CID 3385343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).