(4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione

C9H18N4O2 — CID 162649175

IUPAC(4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione
SMILESC[C@H]1N[C@H](CCCCN)C(=O)NNC1=O
InChIInChI=1S/C9H18N4O2/c1-6-8(14)12-13-9(15)7(11-6)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,14)(H,13,15)/t6-,7-/m1/s1
InChIKeyNAKQLLODEYWGIT-RNFRBKRXSA-N
MW214.27 g/mol
LogP-1.38
Rot. Bonds4

About (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione

(4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione (PubChem CID 162649175) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione.

Molecular Properties

Compound Name(4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione
PubChem CID162649175
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name(4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione
SMILESC[C@H]1N[C@H](CCCCN)C(=O)NNC1=O
InChIInChI=1S/C9H18N4O2/c1-6-8(14)12-13-9(15)7(11-6)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,14)(H,13,15)/t6-,7-/m1/s1
InChIKeyNAKQLLODEYWGIT-RNFRBKRXSA-N
XLogP-1.38
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione?
The IUPAC name of (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione (CID 162649175) is (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione.
What is the SMILES notation for (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione?
The canonical SMILES for (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione is C[C@H]1N[C@H](CCCCN)C(=O)NNC1=O.
What is the InChIKey of (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione?
The InChIKey is NAKQLLODEYWGIT-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-6-8(14)12-13-9(15)7(11-6)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,14)(H,13,15)/t6-,7-/m1/s1.
What are the key properties of (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione?
(4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione has a molecular weight of 214.27 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-(4-aminobutyl)-6-methyl-1,2,5-triazepane-3,7-dione is sourced from PubChem (CID 162649175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).