tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate

C17H28N4O2 — CID 104933512

IUPACtert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccnc(CN)c2)CC1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-8-4-7-20(9-10-21)13-14-5-6-19-15(11-14)12-18/h5-6,11H,4,7-10,12-13,18H2,1-3H3
InChIKeyYJPLUNFUFKKKHR-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 104933512) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID104933512
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccnc(CN)c2)CC1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-8-4-7-20(9-10-21)13-14-5-6-19-15(11-14)12-18/h5-6,11H,4,7-10,12-13,18H2,1-3H3
InChIKeyYJPLUNFUFKKKHR-UHFFFAOYSA-N
XLogP1.98
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 57292609
tritert-butyl 11-[[3-methoxycarbonyl-4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 155617500
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate (CID 104933512) is tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2ccnc(CN)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is YJPLUNFUFKKKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-8-4-7-20(9-10-21)13-14-5-6-19-15(11-14)12-18/h5-6,11H,4,7-10,12-13,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).