(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one

C29H35NO2 — CID 157378008

IUPAC(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)CC2CCCCC2)cc1)CO
InChIInChI=1S/C29H35NO2/c31-22-28(32)17-14-23-10-12-25(13-11-23)21-30(20-24-6-2-1-3-7-24)19-18-27-16-15-26-8-4-5-9-29(26)27/h4-5,8-14,16-17,24,31H,1-3,6-7,15,18-22H2/b17-14+
InChIKeyBKNRLGMXSCKEDD-SAPNQHFASA-N
MW429.60 g/mol
LogP5.67
Rot. Bonds10

About (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 157378008) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
PubChem CID157378008
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)CC2CCCCC2)cc1)CO
InChIInChI=1S/C29H35NO2/c31-22-28(32)17-14-23-10-12-25(13-11-23)21-30(20-24-6-2-1-3-7-24)19-18-27-16-15-26-8-4-5-9-29(26)27/h4-5,8-14,16-17,24,31H,1-3,6-7,15,18-22H2/b17-14+
InChIKeyBKNRLGMXSCKEDD-SAPNQHFASA-N
XLogP5.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one (CID 157378008) is (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one is O=C(/C=C/c1ccc(CN(CCC2=CCc3ccccc32)CC2CCCCC2)cc1)CO.
What is the InChIKey of (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is BKNRLGMXSCKEDD-SAPNQHFASA-N. The full InChI is InChI=1S/C29H35NO2/c31-22-28(32)17-14-23-10-12-25(13-11-23)21-30(20-24-6-2-1-3-7-24)19-18-27-16-15-26-8-4-5-9-29(26)27/h4-5,8-14,16-17,24,31H,1-3,6-7,15,18-22H2/b17-14+.
What are the key properties of (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 429.60 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[cyclohexylmethyl-[2-(3H-inden-1-yl)ethyl]amino]methyl]phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 157378008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).