3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile

C18H31N3 — CID 151531145

IUPAC3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile
SMILESCC=CNN1C(C)(C)CC(C)(C#N)C(C(C)=CC)C1(C)C
InChIInChI=1S/C18H31N3/c1-9-11-20-21-16(4,5)12-18(8,13-19)15(14(3)10-2)17(21,6)7/h9-11,15,20H,12H2,1-8H3
InChIKeyPWMNCXVNKIGNCK-UHFFFAOYSA-N
MW289.47 g/mol
LogP4.40
Rot. Bonds3

About 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile

3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile (PubChem CID 151531145) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile.

Molecular Properties

Compound Name3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile
PubChem CID151531145
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile
SMILESCC=CNN1C(C)(C)CC(C)(C#N)C(C(C)=CC)C1(C)C
InChIInChI=1S/C18H31N3/c1-9-11-20-21-16(4,5)12-18(8,13-19)15(14(3)10-2)17(21,6)7/h9-11,15,20H,12H2,1-8H3
InChIKeyPWMNCXVNKIGNCK-UHFFFAOYSA-N
XLogP4.40
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile?
The IUPAC name of 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile (CID 151531145) is 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile.
What is the SMILES notation for 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile?
The canonical SMILES for 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile is CC=CNN1C(C)(C)CC(C)(C#N)C(C(C)=CC)C1(C)C.
What is the InChIKey of 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile?
The InChIKey is PWMNCXVNKIGNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-9-11-20-21-16(4,5)12-18(8,13-19)15(14(3)10-2)17(21,6)7/h9-11,15,20H,12H2,1-8H3.
What are the key properties of 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile?
3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile has a molecular weight of 289.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-2,2,4,6,6-pentamethyl-1-(prop-1-enylamino)piperidine-4-carbonitrile is sourced from PubChem (CID 151531145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).