2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal

C18H25NO — CID 88711177

IUPAC2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal
SMILESC=CCC(c1ccccc1)(C(C)C=O)N1CCCCC1
InChIInChI=1S/C18H25NO/c1-3-12-18(16(2)15-20,17-10-6-4-7-11-17)19-13-8-5-9-14-19/h3-4,6-7,10-11,15-16H,1,5,8-9,12-14H2,2H3
InChIKeyJUSPKKNYSPKLBP-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.78
Rot. Bonds6

About 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal

2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal (PubChem CID 88711177) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal.

Molecular Properties

Compound Name2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal
PubChem CID88711177
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal
SMILESC=CCC(c1ccccc1)(C(C)C=O)N1CCCCC1
InChIInChI=1S/C18H25NO/c1-3-12-18(16(2)15-20,17-10-6-4-7-11-17)19-13-8-5-9-14-19/h3-4,6-7,10-11,15-16H,1,5,8-9,12-14H2,2H3
InChIKeyJUSPKKNYSPKLBP-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-yl)-4-phenyloct-1-en-4-amine
CID 43829671
4-methyl-2-phenyl-2-piperidin-1-ylpentanoic acid
CID 43803766
4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid
CID 166691272
(2S)-2-methyl-2-phenylpent-4-enal
CID 10866831
4-phenyl-5-pyrrolidin-1-yloct-1-en-4-amine
CID 43829669
3-hydroxy-2-methyl-3-phenylbutanal
CID 140584728
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
dilithium;1-phenylbut-3-ene-1,1-diolate
CID 134892935
(2R)-2-phenyl-2-prop-2-enoxypent-4-enal
CID 101079976
4-[(2S,3S)-3-hydroxy-2-phenyl-1-piperidin-1-ylhex-5-en-3-yl]phenol
CID 92701926
4-[(2R,3R)-3-hydroxy-2-phenyl-1-piperidin-1-ylhex-5-en-3-yl]phenol
CID 92701923
2-phenyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803457

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal?
The IUPAC name of 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal (CID 88711177) is 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal.
What is the SMILES notation for 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal?
The canonical SMILES for 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal is C=CCC(c1ccccc1)(C(C)C=O)N1CCCCC1.
What is the InChIKey of 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal?
The InChIKey is JUSPKKNYSPKLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-12-18(16(2)15-20,17-10-6-4-7-11-17)19-13-8-5-9-14-19/h3-4,6-7,10-11,15-16H,1,5,8-9,12-14H2,2H3.
What are the key properties of 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal?
2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal has a molecular weight of 271.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal is sourced from PubChem (CID 88711177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).