2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine

C15H27N5O — CID 97381529

IUPAC2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1nnc2n1CCN(CC1CC1)CC2
InChIInChI=1S/C15H27N5O/c1-18(2)9-10-21-12-15-17-16-14-5-6-19(7-8-20(14)15)11-13-3-4-13/h13H,3-12H2,1-2H3
InChIKeyZUUAVLVJMBNPRP-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.62
Rot. Bonds7

About 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine

2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 97381529) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine
PubChem CID97381529
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1nnc2n1CCN(CC1CC1)CC2
InChIInChI=1S/C15H27N5O/c1-18(2)9-10-21-12-15-17-16-14-5-6-19(7-8-20(14)15)11-13-3-4-13/h13H,3-12H2,1-2H3
InChIKeyZUUAVLVJMBNPRP-UHFFFAOYSA-N
XLogP0.62
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine (CID 97381529) is 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOCc1nnc2n1CCN(CC1CC1)CC2.
What is the InChIKey of 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is ZUUAVLVJMBNPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-18(2)9-10-21-12-15-17-16-14-5-6-19(7-8-20(14)15)11-13-3-4-13/h13H,3-12H2,1-2H3.
What are the key properties of 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 293.41 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97381529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).