2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine

C16H31N5O — CID 118741108

IUPAC2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine
SMILESCN(C)CCOCC1CN(CCN(C)C)Cc2ccnn2C1
InChIInChI=1S/C16H31N5O/c1-18(2)7-8-20-11-15(14-22-10-9-19(3)4)12-21-16(13-20)5-6-17-21/h5-6,15H,7-14H2,1-4H3
InChIKeyNITJWZFJFQLXQY-UHFFFAOYSA-N
MW309.46 g/mol
LogP0.45
Rot. Bonds8

About 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine

2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine (PubChem CID 118741108) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine
PubChem CID118741108
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine
SMILESCN(C)CCOCC1CN(CCN(C)C)Cc2ccnn2C1
InChIInChI=1S/C16H31N5O/c1-18(2)7-8-20-11-15(14-22-10-9-19(3)4)12-21-16(13-20)5-6-17-21/h5-6,15H,7-14H2,1-4H3
InChIKeyNITJWZFJFQLXQY-UHFFFAOYSA-N
XLogP0.45
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 50.45
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-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine (CID 118741108) is 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine is CN(C)CCOCC1CN(CCN(C)C)Cc2ccnn2C1.
What is the InChIKey of 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine?
The InChIKey is NITJWZFJFQLXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-18(2)7-8-20-11-15(14-22-10-9-19(3)4)12-21-16(13-20)5-6-17-21/h5-6,15H,7-14H2,1-4H3.
What are the key properties of 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine?
2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine has a molecular weight of 309.46 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 118741108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).