1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

C14H24N4O2 — CID 56895978

IUPAC1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine
SMILESCN(Cc1cc2n(n1)CCCNC2)CC1COCCO1
InChIInChI=1S/C14H24N4O2/c1-17(10-14-11-19-5-6-20-14)9-12-7-13-8-15-3-2-4-18(13)16-12/h7,14-15H,2-6,8-11H2,1H3
InChIKeyBFPHGCUFXHXYME-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.22
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine (PubChem CID 56895978) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine
PubChem CID56895978
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine
SMILESCN(Cc1cc2n(n1)CCCNC2)CC1COCCO1
InChIInChI=1S/C14H24N4O2/c1-17(10-14-11-19-5-6-20-14)9-12-7-13-8-15-3-2-4-18(13)16-12/h7,14-15H,2-6,8-11H2,1H3
InChIKeyBFPHGCUFXHXYME-UHFFFAOYSA-N
XLogP0.22
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine (CID 56895978) is 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine is CN(Cc1cc2n(n1)CCCNC2)CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine?
The InChIKey is BFPHGCUFXHXYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-17(10-14-11-19-5-6-20-14)9-12-7-13-8-15-3-2-4-18(13)16-12/h7,14-15H,2-6,8-11H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine?
1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine has a molecular weight of 280.37 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine is sourced from PubChem (CID 56895978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).