3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C25H29NO3 — CID 78427205

IUPAC3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCN(CCCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIInChI=1S/C25H29NO3/c1-26(18-19-9-3-2-4-10-19)15-7-8-16-28-20-13-14-22-21-11-5-6-12-23(21)25(27)29-24(22)17-20/h2-4,9-10,13-14,17H,5-8,11-12,15-16,18H2,1H3
InChIKeyWSKTVSBIHWPZCM-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.96
Rot. Bonds8

About 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 78427205) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID78427205
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCN(CCCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIInChI=1S/C25H29NO3/c1-26(18-19-9-3-2-4-10-19)15-7-8-16-28-20-13-14-22-21-11-5-6-12-23(21)25(27)29-24(22)17-20/h2-4,9-10,13-14,17H,5-8,11-12,15-16,18H2,1H3
InChIKeyWSKTVSBIHWPZCM-UHFFFAOYSA-N
XLogP4.96
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 78427205) is 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CN(CCCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1.
What is the InChIKey of 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is WSKTVSBIHWPZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-26(18-19-9-3-2-4-10-19)15-7-8-16-28-20-13-14-22-21-11-5-6-12-23(21)25(27)29-24(22)17-20/h2-4,9-10,13-14,17H,5-8,11-12,15-16,18H2,1H3.
What are the key properties of 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 391.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[benzyl(methyl)amino]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 78427205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).