N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide

C20H27N3O2 — CID 138002513

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)Cc1ccc2c(c1)CCCO2
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)11-14-7-8-17-15(10-14)6-5-9-25-17/h7-8,10,12H,5-6,9,11,13H2,1-4H3,(H,21,22)
InChIKeyHRDDKBILIPCIMU-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.23
Rot. Bonds4

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide (PubChem CID 138002513) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide
PubChem CID138002513
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)Cc1ccc2c(c1)CCCO2
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)11-14-7-8-17-15(10-14)6-5-9-25-17/h7-8,10,12H,5-6,9,11,13H2,1-4H3,(H,21,22)
InChIKeyHRDDKBILIPCIMU-UHFFFAOYSA-N
XLogP3.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 115137029
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72863180
(4R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272735
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methyloxamide
CID 115191993
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200149
(3R)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 97126150
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 72876370
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
1-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-N,3-dimethylbutane-1,3-diamine
CID 115200729
2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine
CID 115214963
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide (CID 138002513) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide is CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)Cc1ccc2c(c1)CCCO2.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide?
The InChIKey is HRDDKBILIPCIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)18-12-16(21-22-18)13-23(4)19(24)11-14-7-8-17-15(10-14)6-5-9-25-17/h7-8,10,12H,5-6,9,11,13H2,1-4H3,(H,21,22).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide has a molecular weight of 341.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3,4-dihydro-2H-chromen-6-yl)-N-methylacetamide is sourced from PubChem (CID 138002513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).