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

C21H25ClN2O3 — CID 18137534

IUPAC2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCC(C)C(NCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3/c1-14(2)21(15-4-6-16(22)7-5-15)23-13-20(25)24-17-8-9-18-19(12-17)27-11-3-10-26-18/h4-9,12,14,21,23H,3,10-11,13H2,1-2H3,(H,24,25)
InChIKeyZLIWAPGERMMJSE-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.43
Rot. Bonds6

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

2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 18137534) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID18137534
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESCC(C)C(NCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3/c1-14(2)21(15-4-6-16(22)7-5-15)23-13-20(25)24-17-8-9-18-19(12-17)27-11-3-10-26-18/h4-9,12,14,21,23H,3,10-11,13H2,1-2H3,(H,24,25)
InChIKeyZLIWAPGERMMJSE-UHFFFAOYSA-N
XLogP4.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 25329289
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637382
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637387
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 26004922
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetamide
CID 79237253
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463651
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide
CID 17464469
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473
2-[1-(2-chlorophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18085953
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 18137534) is 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is CC(C)C(NCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is ZLIWAPGERMMJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-14(2)21(15-4-6-16(22)7-5-15)23-13-20(25)24-17-8-9-18-19(12-17)27-11-3-10-26-18/h4-9,12,14,21,23H,3,10-11,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 388.90 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 18137534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).