2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide

C18H32N2O2 — CID 22972655

IUPAC2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide
SMILESC/C=C/CC(C(N)=O)C(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-5-6-11-14(16(19)21)15(12-13-9-7-8-10-13)17(22)20-18(2,3)4/h5-6,13-15H,7-12H2,1-4H3,(H2,19,21)(H,20,22)/b6-5+
InChIKeyDKBKTOMGUVRYEH-AATRIKPKSA-N
MW308.47 g/mol
LogP3.17
Rot. Bonds7

About 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide

2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide (PubChem CID 22972655) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide
PubChem CID22972655
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide
SMILESC/C=C/CC(C(N)=O)C(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H32N2O2/c1-5-6-11-14(16(19)21)15(12-13-9-7-8-10-13)17(22)20-18(2,3)4/h5-6,13-15H,7-12H2,1-4H3,(H2,19,21)(H,20,22)/b6-5+
InChIKeyDKBKTOMGUVRYEH-AATRIKPKSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide?
The IUPAC name of 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide (CID 22972655) is 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide.
What is the SMILES notation for 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide?
The canonical SMILES for 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide is C/C=C/CC(C(N)=O)C(CC1CCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide?
The InChIKey is DKBKTOMGUVRYEH-AATRIKPKSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-5-6-11-14(16(19)21)15(12-13-9-7-8-10-13)17(22)20-18(2,3)4/h5-6,13-15H,7-12H2,1-4H3,(H2,19,21)(H,20,22)/b6-5+.
What are the key properties of 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide?
2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide has a molecular weight of 308.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-N'-tert-butyl-3-(cyclopentylmethyl)butanediamide is sourced from PubChem (CID 22972655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).