4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one

C23H24N2O5 — CID 22348263

IUPAC4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(N(Cc3ccc4c(c3)OCO4)C3CCNCC3)c2c1
InChIInChI=1S/C23H24N2O5/c1-27-17-3-5-20-18(11-17)19(12-23(26)30-20)25(16-6-8-24-9-7-16)13-15-2-4-21-22(10-15)29-14-28-21/h2-5,10-12,16,24H,6-9,13-14H2,1H3
InChIKeyYUSPBGSTIWVWNR-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.29
Rot. Bonds5

About 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one

4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one (PubChem CID 22348263) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
PubChem CID22348263
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(N(Cc3ccc4c(c3)OCO4)C3CCNCC3)c2c1
InChIInChI=1S/C23H24N2O5/c1-27-17-3-5-20-18(11-17)19(12-23(26)30-20)25(16-6-8-24-9-7-16)13-15-2-4-21-22(10-15)29-14-28-21/h2-5,10-12,16,24H,6-9,13-14H2,1H3
InChIKeyYUSPBGSTIWVWNR-UHFFFAOYSA-N
XLogP3.29
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
CID 22348068
4-[[5-(2-chlorophenyl)furan-2-yl]methyl-piperidin-4-ylamino]-6-methoxychromen-2-one
CID 22348186
4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one
CID 22348141
4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-piperidin-4-ylamino]-6-methylchromen-2-one
CID 22348167
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-methoxybenzamide
CID 42723772
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
CID 46269046
6-methyl-4-[[(E)-3-(2-nitrophenyl)prop-2-enyl]-piperidin-4-ylamino]chromen-2-one
CID 22348037
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 34941219
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-(piperidin-4-ylmethyl)ethanamine;hydrochloride
CID 119931611
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4790198

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one (CID 22348263) is 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(N(Cc3ccc4c(c3)OCO4)C3CCNCC3)c2c1.
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
The InChIKey is YUSPBGSTIWVWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-27-17-3-5-20-18(11-17)19(12-23(26)30-20)25(16-6-8-24-9-7-16)13-15-2-4-21-22(10-15)29-14-28-21/h2-5,10-12,16,24H,6-9,13-14H2,1H3.
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one has a molecular weight of 408.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one is sourced from PubChem (CID 22348263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).