2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane

C12H21N3O2 — CID 158490253

IUPAC2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane
SMILESC.CCNC1N=C(C)C=CN(CC(C)=O)C1=O
InChIInChI=1S/C11H17N3O2.CH4/c1-4-12-10-11(16)14(7-9(3)15)6-5-8(2)13-10;/h5-6,10,12H,4,7H2,1-3H3;1H4
InChIKeyHIPNBEFWKGZKKR-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.96
Rot. Bonds4

About 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane

2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane (PubChem CID 158490253) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane.

Molecular Properties

Compound Name2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane
PubChem CID158490253
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane
SMILESC.CCNC1N=C(C)C=CN(CC(C)=O)C1=O
InChIInChI=1S/C11H17N3O2.CH4/c1-4-12-10-11(16)14(7-9(3)15)6-5-8(2)13-10;/h5-6,10,12H,4,7H2,1-3H3;1H4
InChIKeyHIPNBEFWKGZKKR-UHFFFAOYSA-N
XLogP0.96
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl(4-butylimino-6-methyl-2-oxo-1,2,3,4-tetrahydro-3-pyrimidinyl)-acetamide
CID 129791878
2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one
CID 20711607
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;yttrium
CID 59976274
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;yttrium
CID 158959432
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;methane;molecular iodine;yttrium
CID 161004226
N-[2-(methylamino)ethyl]-N-(2-oxopropyl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 167286972
2-amino-N-[2-[3-ethenyliminopent-4-enyl(methyl)amino]-2-oxoethyl]acetamide
CID 178172509
[2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetyl]azanide;yttrium(3+)
CID 20711611
2-[2-(ethylamino)-7-methyl-3-oxo-2H-1,4-diazepin-4-yl]acetamide
CID 20711612
N-cyclopentyl-2-(4-methyl-2-oxopyrimidin-1-yl)acetamide
CID 113230936
N-(3-methylbutan-2-yl)-2-(4-methyl-2-oxopyrimidin-1-yl)acetamide
CID 113230939
4-Methyl-1-(2-oxo-2-piperazin-1-ylethyl)pyrimidin-2-one
CID 114217405

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane?
The IUPAC name of 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane (CID 158490253) is 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane.
What is the SMILES notation for 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane?
The canonical SMILES for 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane is C.CCNC1N=C(C)C=CN(CC(C)=O)C1=O.
What is the InChIKey of 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane?
The InChIKey is HIPNBEFWKGZKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.CH4/c1-4-12-10-11(16)14(7-9(3)15)6-5-8(2)13-10;/h5-6,10,12H,4,7H2,1-3H3;1H4.
What are the key properties of 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane?
2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane has a molecular weight of 239.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-7-methyl-4-(2-oxopropyl)-2H-1,4-diazepin-3-one;methane is sourced from PubChem (CID 158490253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).