6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate

C29H37N3O4 — CID 158181552

IUPAC6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(C(=O)CCCCCN)c1
InChIInChI=1S/C16H18N2O3.C13H19NO/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-11-6-5-7-12(10-11)13(15)8-3-2-4-9-14/h4-9H,3,10-11H2,1-2H3;5-7,10H,2-4,8-9,14H2,1H3
InChIKeyFYQRZLDMUKUALQ-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.40
Rot. Bonds11

About 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate

6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate (PubChem CID 158181552) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Name6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
PubChem CID158181552
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(C(=O)CCCCCN)c1
InChIInChI=1S/C16H18N2O3.C13H19NO/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-11-6-5-7-12(10-11)13(15)8-3-2-4-9-14/h4-9H,3,10-11H2,1-2H3;5-7,10H,2-4,8-9,14H2,1H3
InChIKeyFYQRZLDMUKUALQ-UHFFFAOYSA-N
XLogP4.40
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate with MolForge

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Related Compounds

tert-butyl N-[4-(3-methylphenyl)-4-oxobutyl]carbamate;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate
CID 161247338
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;5-methoxy-1-(3-methylphenyl)pentan-2-one
CID 160924036
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;N-(2-hydroxyethyl)-4-methylbenzamide
CID 159508870
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate;4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 161446366
tert-butyl 6-(3-methylphenyl)-5-oxohexanoate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 160864714
6-amino-1-(3-ethylphenyl)hexan-1-one
CID 116550033
ethyl 2-[3-[[3-[4-(4-methylpentylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 160922728
N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 158003920
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
ethyl 8-[3-(indol-1-ylmethyl)phenyl]-8-oxooctanoate
CID 24724895
6-amino-1-(2-methylquinolin-6-yl)hexan-1-one
CID 116549997

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?
The IUPAC name of 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate (CID 158181552) is 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?
The canonical SMILES for 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate is CCOC(=O)Cc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(C(=O)CCCCCN)c1.
What is the InChIKey of 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?
The InChIKey is FYQRZLDMUKUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C13H19NO/c1-3-21-16(20)10-13-5-4-6-14(9-13)11-18-15(19)8-7-12(2)17-18;1-11-6-5-7-12(10-11)13(15)8-3-2-4-9-14/h4-9H,3,10-11H2,1-2H3;5-7,10H,2-4,8-9,14H2,1H3.
What are the key properties of 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate?
6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate has a molecular weight of 491.63 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-methylphenyl)hexan-1-one;ethyl 2-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 158181552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).