3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C28H34N2O3 — CID 78427207

IUPAC3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIInChI=1S/C28H34N2O3/c31-28-26-11-5-4-10-24(26)25-13-12-23(20-27(25)33-28)32-19-7-6-14-29-15-17-30(18-16-29)21-22-8-2-1-3-9-22/h1-3,8-9,12-13,20H,4-7,10-11,14-19,21H2
InChIKeyLLRQWHTWQOOTRV-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.65
Rot. Bonds8

About 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 78427207) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID78427207
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIInChI=1S/C28H34N2O3/c31-28-26-11-5-4-10-24(26)25-13-12-23(20-27(25)33-28)32-19-7-6-14-29-15-17-30(18-16-29)21-22-8-2-1-3-9-22/h1-3,8-9,12-13,20H,4-7,10-11,14-19,21H2
InChIKeyLLRQWHTWQOOTRV-UHFFFAOYSA-N
XLogP4.65
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride
CID 90357172
3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
CID 90357370
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
CID 90357517
3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
CID 20985941
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427079
7-[3-(4-aminopiperidin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;dihydrochloride
CID 20502647
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
4-fluoro-N-[1-[3-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propyl]piperidin-4-yl]benzamide;hydrochloride
CID 20502651
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
2-amino-N-[1-[3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]piperidin-4-yl]benzamide
CID 20502650
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 78427207) is 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2.
What is the InChIKey of 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is LLRQWHTWQOOTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c31-28-26-11-5-4-10-24(26)25-13-12-23(20-27(25)33-28)32-19-7-6-14-29-15-17-30(18-16-29)21-22-8-2-1-3-9-22/h1-3,8-9,12-13,20H,4-7,10-11,14-19,21H2.
What are the key properties of 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 446.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 78427207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).