(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine

C23H45N3 — CID 26326173

IUPAC(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine
SMILESCCN(CC1CCN(C2CCN(C)CC2)CC1)C[C@@H](C)CCC=C(C)C
InChIInChI=1S/C23H45N3/c1-6-25(18-21(4)9-7-8-20(2)3)19-22-10-16-26(17-11-22)23-12-14-24(5)15-13-23/h8,21-23H,6-7,9-19H2,1-5H3/t21-/m0/s1
InChIKeyHDACZKCVBJCJAK-NRFANRHFSA-N
MW363.63 g/mol
LogP4.50
Rot. Bonds9

About (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine

(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine (PubChem CID 26326173) has the molecular formula C23H45N3 and a molecular weight of 363.63 g/mol. Its IUPAC name is (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine
PubChem CID26326173
Molecular FormulaC23H45N3
Molecular Weight363.63 g/mol
Exact Mass363.36
IUPAC Name(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine
SMILESCCN(CC1CCN(C2CCN(C)CC2)CC1)C[C@@H](C)CCC=C(C)C
InChIInChI=1S/C23H45N3/c1-6-25(18-21(4)9-7-8-20(2)3)19-22-10-16-26(17-11-22)23-12-14-24(5)15-13-23/h8,21-23H,6-7,9-19H2,1-5H3/t21-/m0/s1
InChIKeyHDACZKCVBJCJAK-NRFANRHFSA-N
XLogP4.50
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
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 (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine?
The IUPAC name of (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine (CID 26326173) is (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine.
What is the SMILES notation for (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine?
The canonical SMILES for (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine is CCN(CC1CCN(C2CCN(C)CC2)CC1)C[C@@H](C)CCC=C(C)C.
What is the InChIKey of (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine?
The InChIKey is HDACZKCVBJCJAK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H45N3/c1-6-25(18-21(4)9-7-8-20(2)3)19-22-10-16-26(17-11-22)23-12-14-24(5)15-13-23/h8,21-23H,6-7,9-19H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine?
(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine has a molecular weight of 363.63 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine is sourced from PubChem (CID 26326173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).