2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide

C19H26N4O2 — CID 50959356

IUPAC2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
SMILESCCn1nc(C)c(NC(=O)CNCC2OCCc3ccccc32)c1C
InChIInChI=1S/C19H26N4O2/c1-4-23-14(3)19(13(2)22-23)21-18(24)12-20-11-17-16-8-6-5-7-15(16)9-10-25-17/h5-8,17,20H,4,9-12H2,1-3H3,(H,21,24)
InChIKeyYEXBQKVZTJDYDE-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.36
Rot. Bonds6

About 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide

2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide (PubChem CID 50959356) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
PubChem CID50959356
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
SMILESCCn1nc(C)c(NC(=O)CNCC2OCCc3ccccc32)c1C
InChIInChI=1S/C19H26N4O2/c1-4-23-14(3)19(13(2)22-23)21-18(24)12-20-11-17-16-8-6-5-7-15(16)9-10-25-17/h5-8,17,20H,4,9-12H2,1-3H3,(H,21,24)
InChIKeyYEXBQKVZTJDYDE-UHFFFAOYSA-N
XLogP2.36
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 114984040
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 97064386
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78960744
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-morpholin-4-ylpropanamide
CID 2902614
3-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106276945
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682131
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)urea
CID 138028057
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 99981768
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
CID 97066159

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide (CID 50959356) is 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide is CCn1nc(C)c(NC(=O)CNCC2OCCc3ccccc32)c1C.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
The InChIKey is YEXBQKVZTJDYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-23-14(3)19(13(2)22-23)21-18(24)12-20-11-17-16-8-6-5-7-15(16)9-10-25-17/h5-8,17,20H,4,9-12H2,1-3H3,(H,21,24).
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide?
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide has a molecular weight of 342.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 50959356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).