acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane

C21H37F2N5O2 — CID 162729710

IUPACacetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane
SMILESCC.CC=O.CCc1nc(/C(N)=C(\COC)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C17H27F2N5O.C2H4O.C2H6/c1-4-12-14(24-9-5-8-17(18,19)11-24)7-6-13(22-12)16(20)15(10-25-3)23(2)21;1-2-3;1-2/h6-7H,4-5,8-11,20-21H2,1-3H3;2H,1H3;1-2H3/b16-15-;;
InChIKeyKLYNGEVJIANQQI-NDXGFPCWSA-N
MW429.56 g/mol
LogP3.19
Rot. Bonds6

About acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane

acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane (PubChem CID 162729710) has the molecular formula C21H37F2N5O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane.

Molecular Properties

Compound Nameacetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane
PubChem CID162729710
Molecular FormulaC21H37F2N5O2
Molecular Weight429.56 g/mol
Exact Mass429.29
IUPAC Nameacetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane
SMILESCC.CC=O.CCc1nc(/C(N)=C(\COC)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C17H27F2N5O.C2H4O.C2H6/c1-4-12-14(24-9-5-8-17(18,19)11-24)7-6-13(22-12)16(20)15(10-25-3)23(2)21;1-2-3;1-2/h6-7H,4-5,8-11,20-21H2,1-3H3;2H,1H3;1-2H3/b16-15-;;
InChIKeyKLYNGEVJIANQQI-NDXGFPCWSA-N
XLogP3.19
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane?
The IUPAC name of acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane (CID 162729710) is acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane.
What is the SMILES notation for acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane?
The canonical SMILES for acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane is CC.CC=O.CCc1nc(/C(N)=C(\COC)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane?
The InChIKey is KLYNGEVJIANQQI-NDXGFPCWSA-N. The full InChI is InChI=1S/C17H27F2N5O.C2H4O.C2H6/c1-4-12-14(24-9-5-8-17(18,19)11-24)7-6-13(22-12)16(20)15(10-25-3)23(2)21;1-2-3;1-2/h6-7H,4-5,8-11,20-21H2,1-3H3;2H,1H3;1-2H3/b16-15-;;.
What are the key properties of acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane?
acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane has a molecular weight of 429.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane is sourced from PubChem (CID 162729710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).