1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C15H28N6 — CID 111093749

IUPAC1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
SMILESCN(C)C(=NCCCc1nnc2n1CCCCC2)N(C)C
InChIInChI=1S/C15H28N6/c1-19(2)15(20(3)4)16-11-8-10-14-18-17-13-9-6-5-7-12-21(13)14/h5-12H2,1-4H3
InChIKeyDUPYKTALDAGVMD-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.42
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111093749) has the molecular formula C15H28N6 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
PubChem CID111093749
Molecular FormulaC15H28N6
Molecular Weight292.43 g/mol
Exact Mass292.24
IUPAC Name1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
SMILESCN(C)C(=NCCCc1nnc2n1CCCCC2)N(C)C
InChIInChI=1S/C15H28N6/c1-19(2)15(20(3)4)16-11-8-10-14-18-17-13-9-6-5-7-12-21(13)14/h5-12H2,1-4H3
InChIKeyDUPYKTALDAGVMD-UHFFFAOYSA-N
XLogP1.42
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111093749) is 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CN(C)C(=NCCCc1nnc2n1CCCCC2)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
The InChIKey is DUPYKTALDAGVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6/c1-19(2)15(20(3)4)16-11-8-10-14-18-17-13-9-6-5-7-12-21(13)14/h5-12H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?
1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 292.43 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111093749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).