N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide

C29H34FN3O4 — CID 155379298

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CCO)CCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H34FN3O4/c1-18-21(20-14-25(30)24(16-31)27(15-20)36-3)6-4-7-22(18)23-8-5-9-26(19(23)2)32-29(35)28-17-33(10-12-34)11-13-37-28/h4-9,14-15,28,34H,10-13,16-17,31H2,1-3H3,(H,32,35)
InChIKeyKOXCHAQSJPWVJJ-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.88
Rot. Bonds8

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide (PubChem CID 155379298) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide
PubChem CID155379298
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CCO)CCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H34FN3O4/c1-18-21(20-14-25(30)24(16-31)27(15-20)36-3)6-4-7-22(18)23-8-5-9-26(19(23)2)32-29(35)28-17-33(10-12-34)11-13-37-28/h4-9,14-15,28,34H,10-13,16-17,31H2,1-3H3,(H,32,35)
InChIKeyKOXCHAQSJPWVJJ-UHFFFAOYSA-N
XLogP3.88
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide (CID 155379298) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CCO)CCO4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide?
The InChIKey is KOXCHAQSJPWVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-18-21(20-14-25(30)24(16-31)27(15-20)36-3)6-4-7-22(18)23-8-5-9-26(19(23)2)32-29(35)28-17-33(10-12-34)11-13-37-28/h4-9,14-15,28,34H,10-13,16-17,31H2,1-3H3,(H,32,35).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide is sourced from PubChem (CID 155379298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).