2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde

C18H22N4O — CID 87515967

IUPAC2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde
SMILESCN1CCCN(c2cncc(-c3cccc(CC=O)c3)n2)CC1
InChIInChI=1S/C18H22N4O/c1-21-7-3-8-22(10-9-21)18-14-19-13-17(20-18)16-5-2-4-15(12-16)6-11-23/h2,4-5,11-14H,3,6-10H2,1H3
InChIKeyRQWKHHJAKYIJIX-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.03
Rot. Bonds4

About 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde

2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde (PubChem CID 87515967) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde
PubChem CID87515967
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde
SMILESCN1CCCN(c2cncc(-c3cccc(CC=O)c3)n2)CC1
InChIInChI=1S/C18H22N4O/c1-21-7-3-8-22(10-9-21)18-14-19-13-17(20-18)16-5-2-4-15(12-16)6-11-23/h2,4-5,11-14H,3,6-10H2,1H3
InChIKeyRQWKHHJAKYIJIX-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde (CID 87515967) is 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde is CN1CCCN(c2cncc(-c3cccc(CC=O)c3)n2)CC1.
What is the InChIKey of 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde?
The InChIKey is RQWKHHJAKYIJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-21-7-3-8-22(10-9-21)18-14-19-13-17(20-18)16-5-2-4-15(12-16)6-11-23/h2,4-5,11-14H,3,6-10H2,1H3.
What are the key properties of 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde?
2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde has a molecular weight of 310.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]acetaldehyde is sourced from PubChem (CID 87515967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).