methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one

C20H37N3O — CID 143378419

IUPACmethane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one
SMILESC.C.CCCC(=O)N1CCN(C2C=C(C)N=C(C)C(C)=C2C)CC1
InChIInChI=1S/C18H29N3O.2CH4/c1-6-7-18(22)21-10-8-20(9-11-21)17-12-13(2)19-16(5)14(3)15(17)4;;/h12,17H,6-11H2,1-5H3;2*1H4
InChIKeyHZNQNTSABAXRRT-UHFFFAOYSA-N
MW335.54 g/mol
LogP4.29
Rot. Bonds3

About methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one

methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 143378419) has the molecular formula C20H37N3O and a molecular weight of 335.54 g/mol. Its IUPAC name is methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Namemethane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID143378419
Molecular FormulaC20H37N3O
Molecular Weight335.54 g/mol
Exact Mass335.29
IUPAC Namemethane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one
SMILESC.C.CCCC(=O)N1CCN(C2C=C(C)N=C(C)C(C)=C2C)CC1
InChIInChI=1S/C18H29N3O.2CH4/c1-6-7-18(22)21-10-8-20(9-11-21)17-12-13(2)19-16(5)14(3)15(17)4;;/h12,17H,6-11H2,1-5H3;2*1H4
InChIKeyHZNQNTSABAXRRT-UHFFFAOYSA-N
XLogP4.29
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one (CID 143378419) is methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one is C.C.CCCC(=O)N1CCN(C2C=C(C)N=C(C)C(C)=C2C)CC1.
What is the InChIKey of methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is HZNQNTSABAXRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.2CH4/c1-6-7-18(22)21-10-8-20(9-11-21)17-12-13(2)19-16(5)14(3)15(17)4;;/h12,17H,6-11H2,1-5H3;2*1H4.
What are the key properties of methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one?
methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 335.54 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[4-(2,5,6,7-tetramethyl-4H-azepin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 143378419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).