[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone

C20H26N4O — CID 138378659

IUPAC[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C20H26N4O/c1-16(2)14-17-4-6-18(7-5-17)20(25)24-11-3-10-23(12-13-24)19-15-21-8-9-22-19/h4-9,15-16H,3,10-14H2,1-2H3
InChIKeyOOHCDJMLEGDOMR-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.03
Rot. Bonds4

About [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone

[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 138378659) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID138378659
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C20H26N4O/c1-16(2)14-17-4-6-18(7-5-17)20(25)24-11-3-10-23(12-13-24)19-15-21-8-9-22-19/h4-9,15-16H,3,10-14H2,1-2H3
InChIKeyOOHCDJMLEGDOMR-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 122132459
[6-(dimethylamino)-3-pyridinyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 138378091
[4-[(R)-methylsulfinyl]phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 33113092
cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110806443
cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110809297
[4-(6-methylpyridazin-3-yl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 119066291
(3,5-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023194
(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 42950718
[3-(1-hydroxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 156585288
(2R)-2-chloro-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 93378573
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone (CID 138378659) is [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone is CC(C)Cc1ccc(C(=O)N2CCCN(c3cnccn3)CC2)cc1.
What is the InChIKey of [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is OOHCDJMLEGDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16(2)14-17-4-6-18(7-5-17)20(25)24-11-3-10-23(12-13-24)19-15-21-8-9-22-19/h4-9,15-16H,3,10-14H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 338.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 138378659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).