tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

C20H29N3O5 — CID 171701509

IUPACtert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)23-8-4-7-22(9-10-23)13-18(24)21-12-15-5-6-16-17(11-15)27-14-26-16/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,21,24)
InChIKeyFXCYJPRUFLCQEK-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 171701509) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID171701509
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)23-8-4-7-22(9-10-23)13-18(24)21-12-15-5-6-16-17(11-15)27-14-26-16/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,21,24)
InChIKeyFXCYJPRUFLCQEK-UHFFFAOYSA-N
XLogP1.97
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 177056390
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 41090754
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 171701509) is tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FXCYJPRUFLCQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)23-8-4-7-22(9-10-23)13-18(24)21-12-15-5-6-16-17(11-15)27-14-26-16/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171701509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).