N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide

C21H30N4O3 — CID 51226355

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
SMILESCC(C)C(NC(=O)CN(C)Cc1cnn(C)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H30N4O3/c1-15(2)21(17-6-7-18-19(10-17)28-9-5-8-27-18)23-20(26)14-24(3)12-16-11-22-25(4)13-16/h6-7,10-11,13,15,21H,5,8-9,12,14H2,1-4H3,(H,23,26)
InChIKeyDTUSROUJLFUAOO-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.53
Rot. Bonds7

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide (PubChem CID 51226355) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
PubChem CID51226355
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
SMILESCC(C)C(NC(=O)CN(C)Cc1cnn(C)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H30N4O3/c1-15(2)21(17-6-7-18-19(10-17)28-9-5-8-27-18)23-20(26)14-24(3)12-16-11-22-25(4)13-16/h6-7,10-11,13,15,21H,5,8-9,12,14H2,1-4H3,(H,23,26)
InChIKeyDTUSROUJLFUAOO-UHFFFAOYSA-N
XLogP2.53
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8541042
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 8595277
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 94032091
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
N-cyclopropyl-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 8911245
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 41215402
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 17434804
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(4-hydroxybutyl)piperazin-1-yl]acetamide
CID 95785955
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 51595031

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide (CID 51226355) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide is CC(C)C(NC(=O)CN(C)Cc1cnn(C)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide?
The InChIKey is DTUSROUJLFUAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15(2)21(17-6-7-18-19(10-17)28-9-5-8-27-18)23-20(26)14-24(3)12-16-11-22-25(4)13-16/h6-7,10-11,13,15,21H,5,8-9,12,14H2,1-4H3,(H,23,26).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide is sourced from PubChem (CID 51226355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).