bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone

C37H52N2O5 — CID 174585250

IUPACbis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone
SMILESO=C(C1CCOc2cc(OCCCCN3CCCCC3)ccc21)C1CCOc2cc(OCCCCN3CCCCC3)ccc21
InChIInChI=1S/C37H52N2O5/c40-37(33-15-25-43-35-27-29(11-13-31(33)35)41-23-9-7-21-38-17-3-1-4-18-38)34-16-26-44-36-28-30(12-14-32(34)36)42-24-10-8-22-39-19-5-2-6-20-39/h11-14,27-28,33-34H,1-10,15-26H2
InChIKeyYMKNJWVOZANKHN-UHFFFAOYSA-N
MW604.83 g/mol
LogP6.98
Rot. Bonds14

About bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone

bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone (PubChem CID 174585250) has the molecular formula C37H52N2O5 and a molecular weight of 604.83 g/mol. Its IUPAC name is bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone.

Molecular Properties

Compound Namebis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone
PubChem CID174585250
Molecular FormulaC37H52N2O5
Molecular Weight604.83 g/mol
Exact Mass604.39
IUPAC Namebis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone
SMILESO=C(C1CCOc2cc(OCCCCN3CCCCC3)ccc21)C1CCOc2cc(OCCCCN3CCCCC3)ccc21
InChIInChI=1S/C37H52N2O5/c40-37(33-15-25-43-35-27-29(11-13-31(33)35)41-23-9-7-21-38-17-3-1-4-18-38)34-16-26-44-36-28-30(12-14-32(34)36)42-24-10-8-22-39-19-5-2-6-20-39/h11-14,27-28,33-34H,1-10,15-26H2
InChIKeyYMKNJWVOZANKHN-UHFFFAOYSA-N
XLogP6.98
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317761
1-[3-(3,4-dihydro-2H-chromen-7-yloxy)propyl]piperidine
CID 141195419
6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317763
N-cyclohexyl-N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070712
3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide
CID 175142288
3,6-bis(4-piperidin-1-ylbutoxy)acridine
CID 20553482
1-[4-(3,4-dihydro-2H-chromen-4-yloxy)butyl]piperidine
CID 118889658
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine
CID 142952789
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264

Frequently Asked Questions

What is the IUPAC name of bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone?
The IUPAC name of bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone (CID 174585250) is bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone.
What is the SMILES notation for bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone?
The canonical SMILES for bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone is O=C(C1CCOc2cc(OCCCCN3CCCCC3)ccc21)C1CCOc2cc(OCCCCN3CCCCC3)ccc21.
What is the InChIKey of bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone?
The InChIKey is YMKNJWVOZANKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O5/c40-37(33-15-25-43-35-27-29(11-13-31(33)35)41-23-9-7-21-38-17-3-1-4-18-38)34-16-26-44-36-28-30(12-14-32(34)36)42-24-10-8-22-39-19-5-2-6-20-39/h11-14,27-28,33-34H,1-10,15-26H2.
What are the key properties of bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone?
bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone has a molecular weight of 604.83 g/mol, XLogP of 6.98, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone is sourced from PubChem (CID 174585250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).