4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C26H32N2O2 — CID 9256328

IUPAC4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC3CCN(Cc4ccccc4)CC3)c2cc1C(C)C
InChIInChI=1S/C26H32N2O2/c1-18(2)23-15-24-21(14-26(29)30-25(24)13-19(23)3)16-27-22-9-11-28(12-10-22)17-20-7-5-4-6-8-20/h4-8,13-15,18,22,27H,9-12,16-17H2,1-3H3
InChIKeyBWMUIEDGYYNQJJ-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.98
Rot. Bonds6

About 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 9256328) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID9256328
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC3CCN(Cc4ccccc4)CC3)c2cc1C(C)C
InChIInChI=1S/C26H32N2O2/c1-18(2)23-15-24-21(14-26(29)30-25(24)13-19(23)3)16-27-22-9-11-28(12-10-22)17-20-7-5-4-6-8-20/h4-8,13-15,18,22,27H,9-12,16-17H2,1-3H3
InChIKeyBWMUIEDGYYNQJJ-UHFFFAOYSA-N
XLogP4.98
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
CID 9264006
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
CID 44667369
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
CID 7590079
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
5-benzyl-3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 4301529
1-benzyl-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]piperidin-4-amine
CID 4848760
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9263164

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 9256328) is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CNC3CCN(Cc4ccccc4)CC3)c2cc1C(C)C.
What is the InChIKey of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is BWMUIEDGYYNQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-18(2)23-15-24-21(14-26(29)30-25(24)13-19(23)3)16-27-22-9-11-28(12-10-22)17-20-7-5-4-6-8-20/h4-8,13-15,18,22,27H,9-12,16-17H2,1-3H3.
What are the key properties of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 404.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 9256328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).