[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride

C28H29ClN2O5 — CID 23645340

IUPAC[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1.Cl
InChIInChI=1S/C28H28N2O5.ClH/c1-29-28(32)34-23-11-6-8-20(16-23)19-30(2)14-7-15-33-22-12-13-24-25(31)18-26(35-27(24)17-22)21-9-4-3-5-10-21;/h3-6,8-13,16-18H,7,14-15,19H2,1-2H3,(H,29,32);1H
InChIKeyXYYMLKVWPJCFMQ-UHFFFAOYSA-N
MW509.00 g/mol
LogP5.50
Rot. Bonds9

About [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride

[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride (PubChem CID 23645340) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
PubChem CID23645340
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1.Cl
InChIInChI=1S/C28H28N2O5.ClH/c1-29-28(32)34-23-11-6-8-20(16-23)19-30(2)14-7-15-33-22-12-13-24-25(31)18-26(35-27(24)17-22)21-9-4-3-5-10-21;/h3-6,8-13,16-18H,7,14-15,19H2,1-2H3,(H,29,32);1H
InChIKeyXYYMLKVWPJCFMQ-UHFFFAOYSA-N
XLogP5.50
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate
CID 91895712
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 72697193
[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
CID 45261793
[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate
CID 11006704
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
6-[6-[2-hydroxyethyl(methyl)amino]hexoxy]-2-phenylchromen-4-one
CID 14982977
6-[2-(dimethylamino)ethoxy]-2-phenylchromen-4-one
CID 14982949
2-[3-[2-(dimethylamino)ethoxy]phenyl]chromen-4-one
CID 59086251
7-(aminomethoxy)-2-phenylchromen-4-one
CID 88981514
7-[2-[benzyl(2H-triazol-4-ylmethyl)amino]ethoxy]-2-phenylchromen-4-one
CID 123713731
2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one
CID 122177812
N-(4-methoxyphenyl)-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide
CID 44587589

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
The IUPAC name of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride (CID 23645340) is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride.
What is the SMILES notation for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
The canonical SMILES for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1.Cl.
What is the InChIKey of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
The InChIKey is XYYMLKVWPJCFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5.ClH/c1-29-28(32)34-23-11-6-8-20(16-23)19-30(2)14-7-15-33-22-12-13-24-25(31)18-26(35-27(24)17-22)21-9-4-3-5-10-21;/h3-6,8-13,16-18H,7,14-15,19H2,1-2H3,(H,29,32);1H.
What are the key properties of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride has a molecular weight of 509.00 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride is sourced from PubChem (CID 23645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).