N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine

C16H27N7O — CID 97405178

IUPACN,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine
SMILESCN(C)CCOCc1nnn2c1CN(Cc1nccn1C)CCC2
InChIInChI=1S/C16H27N7O/c1-20(2)9-10-24-13-14-15-11-22(6-4-7-23(15)19-18-14)12-16-17-5-8-21(16)3/h5,8H,4,6-7,9-13H2,1-3H3
InChIKeyHHNIOEVIOXYZTR-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.50
Rot. Bonds7

About N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine

N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine (PubChem CID 97405178) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine
PubChem CID97405178
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC NameN,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine
SMILESCN(C)CCOCc1nnn2c1CN(Cc1nccn1C)CCC2
InChIInChI=1S/C16H27N7O/c1-20(2)9-10-24-13-14-15-11-22(6-4-7-23(15)19-18-14)12-16-17-5-8-21(16)3/h5,8H,4,6-7,9-13H2,1-3H3
InChIKeyHHNIOEVIOXYZTR-UHFFFAOYSA-N
XLogP0.50
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine with MolForge

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Related Compounds

1-(Cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381670
8-[(1-Methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381698
8-[(1-Methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381648
[5-[(1-Methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
CID 97405157
3-(Cyclopropylmethoxymethyl)-5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97405204
3-(Methoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97410127
N,N-dimethyl-2-[(5-pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine
CID 97410131
5-Pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97413552
2-[(5-Pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 97413559
5-[(1-methylimidazol-2-yl)methyl]-3-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 97516919
N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]acetamide
CID 97517016
4-[[5-[(3-Methylimidazol-4-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]morpholine
CID 97519700

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine (CID 97405178) is N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine is CN(C)CCOCc1nnn2c1CN(Cc1nccn1C)CCC2.
What is the InChIKey of N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine?
The InChIKey is HHNIOEVIOXYZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/c1-20(2)9-10-24-13-14-15-11-22(6-4-7-23(15)19-18-14)12-16-17-5-8-21(16)3/h5,8H,4,6-7,9-13H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine?
N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine has a molecular weight of 333.44 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine is sourced from PubChem (CID 97405178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).