tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride

C13H26ClN3O2 — CID 67761333

IUPACtert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC(N)=N1.Cl
InChIInChI=1S/C13H25N3O2.ClH/c1-5-6-10-7-8-16(9-11(14)15-10)12(17)18-13(2,3)4;/h10H,5-9H2,1-4H3,(H2,14,15);1H
InChIKeyNIXHZRPGSUZSON-UHFFFAOYSA-N
MW291.82 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride

tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride (PubChem CID 67761333) has the molecular formula C13H26ClN3O2 and a molecular weight of 291.82 g/mol. Its IUPAC name is tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
PubChem CID67761333
Molecular FormulaC13H26ClN3O2
Molecular Weight291.82 g/mol
Exact Mass291.17
IUPAC Nametert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC(N)=N1.Cl
InChIInChI=1S/C13H25N3O2.ClH/c1-5-6-10-7-8-16(9-11(14)15-10)12(17)18-13(2,3)4;/h10H,5-9H2,1-4H3,(H2,14,15);1H
InChIKeyNIXHZRPGSUZSON-UHFFFAOYSA-N
XLogP2.57
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride (CID 67761333) is tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride is CCCC1CCN(C(=O)OC(C)(C)C)CC(N)=N1.Cl.
What is the InChIKey of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
The InChIKey is NIXHZRPGSUZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.ClH/c1-5-6-10-7-8-16(9-11(14)15-10)12(17)18-13(2,3)4;/h10H,5-9H2,1-4H3,(H2,14,15);1H.
What are the key properties of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67761333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).