tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate

C13H22N4O2 — CID 71305814

IUPACtert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nccn2CC(CN)C1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-10(6-14)7-16-5-4-15-11(16)9-17/h4-5,10H,6-9,14H2,1-3H3
InChIKeyBVMBLIGDHBQPMS-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.21
Rot. Bonds1

About tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate

tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate (PubChem CID 71305814) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate
PubChem CID71305814
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nccn2CC(CN)C1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-10(6-14)7-16-5-4-15-11(16)9-17/h4-5,10H,6-9,14H2,1-3H3
InChIKeyBVMBLIGDHBQPMS-UHFFFAOYSA-N
XLogP1.21
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-2-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethyl]acetamide
CID 118741152
N-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 118744932
N-[2-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide
CID 118744938
tert-butyl N-[2-(2-methylimidazol-1-yl)ethyl]carbamate
CID 75446422
tert-butyl 3-(1-methyl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 102555143
tert-butyl N-[2-amino-1-(1-methyl-1H-imidazol-2-yl)ethyl]carbamate
CID 130760837
tert-butyl 4-(2-aminoethyl)-3-(1-methyl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 137944657
tert-butyl 6-amino-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carboxylate
CID 137946054
tert-butyl 3-amino-3-(1-methyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 165762756
tert-Butyl [3-(1H-imidazol-1-yl)propyl]carbamate
CID 65143044
tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate
CID 38343210
2-Methylpropyl 4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]-1,4-diazepane-1-carboxylate
CID 60246168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate (CID 71305814) is tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate is CC(C)(C)OC(=O)N1Cc2nccn2CC(CN)C1.
What is the InChIKey of tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate?
The InChIKey is BVMBLIGDHBQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-10(6-14)7-16-5-4-15-11(16)9-17/h4-5,10H,6-9,14H2,1-3H3.
What are the key properties of tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate?
tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 71305814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).