6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one

C52H72N4O6 — CID 157210754

IUPAC6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
SMILESCOc1cc(C(C)(C)CCCCC(=O)N2CCOCC2)ccc1-c1cccc(CN)c1.COc1cc(C(C)(C)CCCCC(=O)N2CCOCC2)ccc1-c1ccccc1CN
InChIInChI=1S/2C26H36N2O3/c1-26(2,12-5-4-9-25(29)28-13-15-31-16-14-28)22-10-11-23(24(18-22)30-3)21-8-6-7-20(17-21)19-27;1-26(2,13-7-6-10-25(29)28-14-16-31-17-15-28)21-11-12-23(24(18-21)30-3)22-9-5-4-8-20(22)19-27/h6-8,10-11,17-18H,4-5,9,12-16,19,27H2,1-3H3;4-5,8-9,11-12,18H,6-7,10,13-17,19,27H2,1-3H3
InChIKeyARWFKTGLKGGTJN-UHFFFAOYSA-N
MW849.17 g/mol
LogP9.04
Rot. Bonds18

About 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one

6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one (PubChem CID 157210754) has the molecular formula C52H72N4O6 and a molecular weight of 849.17 g/mol. Its IUPAC name is 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one.

Molecular Properties

Compound Name6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
PubChem CID157210754
Molecular FormulaC52H72N4O6
Molecular Weight849.17 g/mol
Exact Mass848.55
IUPAC Name6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
SMILESCOc1cc(C(C)(C)CCCCC(=O)N2CCOCC2)ccc1-c1cccc(CN)c1.COc1cc(C(C)(C)CCCCC(=O)N2CCOCC2)ccc1-c1ccccc1CN
InChIInChI=1S/2C26H36N2O3/c1-26(2,12-5-4-9-25(29)28-13-15-31-16-14-28)22-10-11-23(24(18-22)30-3)21-8-6-7-20(17-21)19-27;1-26(2,13-7-6-10-25(29)28-14-16-31-17-15-28)21-11-12-23(24(18-21)30-3)22-9-5-4-8-20(22)19-27/h6-8,10-11,17-18H,4-5,9,12-16,19,27H2,1-3H3;4-5,8-9,11-12,18H,6-7,10,13-17,19,27H2,1-3H3
InChIKeyARWFKTGLKGGTJN-UHFFFAOYSA-N
XLogP9.04
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.17
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one with MolForge

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Related Compounds

6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
CID 143214345
N-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]furan-2-carboxamide
CID 11511736
1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea
CID 11555038
N-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 11713364
5-methyl-5-[7-(2-methyl-6-morpholin-4-yl-6-oxohexan-2-yl)anthracen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 56636749
6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen
CID 162070529
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
N-(2-methoxyphenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 53288568
2-[2-(aminomethyl)phenoxy]-1-(1,4-oxazepan-4-yl)ethanone
CID 55154462

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?
The IUPAC name of 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one (CID 157210754) is 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one.
What is the SMILES notation for 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?
The canonical SMILES for 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one is COc1cc(C(C)(C)CCCCC(=O)N2CCOCC2)ccc1-c1cccc(CN)c1.COc1cc(C(C)(C)CCCCC(=O)N2CCOCC2)ccc1-c1ccccc1CN.
What is the InChIKey of 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?
The InChIKey is ARWFKTGLKGGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H36N2O3/c1-26(2,12-5-4-9-25(29)28-13-15-31-16-14-28)22-10-11-23(24(18-22)30-3)21-8-6-7-20(17-21)19-27;1-26(2,13-7-6-10-25(29)28-14-16-31-17-15-28)21-11-12-23(24(18-21)30-3)22-9-5-4-8-20(22)19-27/h6-8,10-11,17-18H,4-5,9,12-16,19,27H2,1-3H3;4-5,8-9,11-12,18H,6-7,10,13-17,19,27H2,1-3H3.
What are the key properties of 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one?
6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one has a molecular weight of 849.17 g/mol, XLogP of 9.04, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one is sourced from PubChem (CID 157210754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).