2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione

C16H21N3O3 — CID 50952519

IUPAC2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione
SMILESCOc1cccc(CC(C)NCCn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C16H21N3O3/c1-12(10-13-4-3-5-14(11-13)22-2)17-8-9-19-16(21)7-6-15(20)18-19/h3-7,11-12,17H,8-10H2,1-2H3,(H,18,20)
InChIKeyNGLNOFYDYNFYEO-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.77
Rot. Bonds7

About 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione

2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione (PubChem CID 50952519) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione
PubChem CID50952519
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione
SMILESCOc1cccc(CC(C)NCCn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C16H21N3O3/c1-12(10-13-4-3-5-14(11-13)22-2)17-8-9-19-16(21)7-6-15(20)18-19/h3-7,11-12,17H,8-10H2,1-2H3,(H,18,20)
InChIKeyNGLNOFYDYNFYEO-UHFFFAOYSA-N
XLogP0.77
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(3-methoxyphenyl)propan-2-ylamino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 50983129
2-[2-(5-methylhex-5-en-2-ylamino)ethyl]-1H-pyridazine-3,6-dione
CID 50971964
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954
1-benzyl-3-[1-(3-methoxyphenyl)propan-2-yl]-1-propan-2-ylurea
CID 86943865
N-(2,2-diethoxyethyl)-1-(3-methoxyphenyl)propan-2-amine
CID 12516811
N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918939
N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918913
N-[2-[[(2S)-1-(3-methoxyphenyl)propan-2-yl]carbamoylamino]ethyl]acetamide
CID 97213130
4-chloro-N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]aniline
CID 156894830
5-[2-[[(2S)-1-(3-methoxyphenyl)propan-2-yl]amino]ethyl]-1,3,4-thiadiazol-2-amine
CID 95125784
4-(1-hydroxyethyl)-N-[1-(3-methoxyphenyl)propan-2-yl]piperidine-1-carboxamide
CID 111438806

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione (CID 50952519) is 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione is COc1cccc(CC(C)NCCn2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione?
The InChIKey is NGLNOFYDYNFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12(10-13-4-3-5-14(11-13)22-2)17-8-9-19-16(21)7-6-15(20)18-19/h3-7,11-12,17H,8-10H2,1-2H3,(H,18,20).
What are the key properties of 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione?
2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione has a molecular weight of 303.36 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-methoxyphenyl)propan-2-ylamino]ethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 50952519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).