3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one

C14H23N5O — CID 62939102

IUPAC3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one
SMILESNCCN1CCCN(c2nccn(C3CC3)c2=O)CC1
InChIInChI=1S/C14H23N5O/c15-4-8-17-6-1-7-18(11-10-17)13-14(20)19(9-5-16-13)12-2-3-12/h5,9,12H,1-4,6-8,10-11,15H2
InChIKeyOZBKCHJQDVSNSO-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.05
Rot. Bonds4

About 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one

3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one (PubChem CID 62939102) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one
PubChem CID62939102
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one
SMILESNCCN1CCCN(c2nccn(C3CC3)c2=O)CC1
InChIInChI=1S/C14H23N5O/c15-4-8-17-6-1-7-18(11-10-17)13-14(20)19(9-5-16-13)12-2-3-12/h5,9,12H,1-4,6-8,10-11,15H2
InChIKeyOZBKCHJQDVSNSO-UHFFFAOYSA-N
XLogP0.05
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one (CID 62939102) is 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one is NCCN1CCCN(c2nccn(C3CC3)c2=O)CC1.
What is the InChIKey of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one?
The InChIKey is OZBKCHJQDVSNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c15-4-8-17-6-1-7-18(11-10-17)13-14(20)19(9-5-16-13)12-2-3-12/h5,9,12H,1-4,6-8,10-11,15H2.
What are the key properties of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one?
3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one has a molecular weight of 277.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 62939102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).