2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea

C16H32N4O3 — CID 178033953

IUPAC2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea
SMILESCCCNC(N)=O.CCNC(C(=O)NCC(=O)C(C)C)=C(C)C
InChIInChI=1S/C12H22N2O2.C4H10N2O/c1-6-13-11(9(4)5)12(16)14-7-10(15)8(2)3;1-2-3-6-4(5)7/h8,13H,6-7H2,1-5H3,(H,14,16);2-3H2,1H3,(H3,5,6,7)
InChIKeyYIDTZIAIPBOCOM-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.30
Rot. Bonds8

About 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea

2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea (PubChem CID 178033953) has the molecular formula C16H32N4O3 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea.

Molecular Properties

Compound Name2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea
PubChem CID178033953
Molecular FormulaC16H32N4O3
Molecular Weight328.46 g/mol
Exact Mass328.25
IUPAC Name2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea
SMILESCCCNC(N)=O.CCNC(C(=O)NCC(=O)C(C)C)=C(C)C
InChIInChI=1S/C12H22N2O2.C4H10N2O/c1-6-13-11(9(4)5)12(16)14-7-10(15)8(2)3;1-2-3-6-4(5)7/h8,13H,6-7H2,1-5H3,(H,14,16);2-3H2,1H3,(H3,5,6,7)
InChIKeyYIDTZIAIPBOCOM-UHFFFAOYSA-N
XLogP1.30
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-2-oxobutyl)urea
CID 20600814
2-amino-3-methyl-N-(2-oxopropyl)but-2-enamide;ethane;propylurea
CID 156839952
ethane;prop-1-ene;propylurea
CID 142245891
2-oxo-N-propylpropanamide
CID 13291521
N-ethyl-N'-(3-methyl-2-oxobutyl)decanediamide
CID 142455288
methane;3-methylbutan-2-one;2-methyl-N-propylpropanamide
CID 159729828
1-amino-3-(3-methyl-2-oxobutyl)urea
CID 163254583
3-amino-2-methyl-N-propylbut-2-enamide
CID 77255889
propylurea;triethoxysilane
CID 161359868
2-methyl-N-(3-methyl-2-oxobutyl)pentanamide
CID 64996979
(Z)-3-amino-2-methyl-N-propylbut-2-enamide;hydrochloride
CID 87330833
N'-(3-methyl-2-oxobutyl)pentanediamide
CID 59531401

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea?
The IUPAC name of 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea (CID 178033953) is 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea.
What is the SMILES notation for 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea?
The canonical SMILES for 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea is CCCNC(N)=O.CCNC(C(=O)NCC(=O)C(C)C)=C(C)C.
What is the InChIKey of 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea?
The InChIKey is YIDTZIAIPBOCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C4H10N2O/c1-6-13-11(9(4)5)12(16)14-7-10(15)8(2)3;1-2-3-6-4(5)7/h8,13H,6-7H2,1-5H3,(H,14,16);2-3H2,1H3,(H3,5,6,7).
What are the key properties of 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea?
2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea has a molecular weight of 328.46 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-methyl-N-(3-methyl-2-oxobutyl)but-2-enamide;propylurea is sourced from PubChem (CID 178033953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).