N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide

C16H29N3O3 — CID 163637870

IUPACN-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
SMILESC=CC(=O)N(C)C(CC(=O)C(C)(C)C)C(=O)NCCN(C)C
InChIInChI=1S/C16H29N3O3/c1-8-14(21)19(7)12(11-13(20)16(2,3)4)15(22)17-9-10-18(5)6/h8,12H,1,9-11H2,2-7H3,(H,17,22)
InChIKeyIBSZRAICNXQFGZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.68
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide

N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide (PubChem CID 163637870) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
PubChem CID163637870
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC NameN-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
SMILESC=CC(=O)N(C)C(CC(=O)C(C)(C)C)C(=O)NCCN(C)C
InChIInChI=1S/C16H29N3O3/c1-8-14(21)19(7)12(11-13(20)16(2,3)4)15(22)17-9-10-18(5)6/h8,12H,1,9-11H2,2-7H3,(H,17,22)
InChIKeyIBSZRAICNXQFGZ-UHFFFAOYSA-N
XLogP0.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-aminoethyl)-2-[methyl(prop-2-enoyl)amino]-4-oxopentanamide
CID 130218949
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233349
(2S)-N-[2-(dimethylamino)ethyl]-2-[2,2-dimethylpropanoyl(methyl)amino]-5-methyl-4-oxohexanamide
CID 137392087
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-5-iodo-5-methyl-4-oxohexanamide
CID 146233320
2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218970
N-[2-(dimethylamino)ethyl]-2-[3,3-dimethylbutanoyl(methyl)amino]-6,6-dimethyl-4-oxoheptanamide
CID 177080660
2-[3,3-dimethylbutanoyl(methyl)amino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392136
N-[2-(dimethylamino)ethyl]-4-methyl-2-[methyl(propanoyl)amino]pent-4-enamide
CID 154679932
N-[2-(dimethylamino)ethyl]prop-2-enamide;molecular hydrogen
CID 176682975
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
N-[2-(dimethylamino)ethyl]-2-[(3,3-dimethyl-2-oxobutyl)amino]acetamide
CID 126653210
2-acetamido-N-[2-(dimethylamino)ethyl]-4-oxopentanamide
CID 130218836

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide (CID 163637870) is N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide is C=CC(=O)N(C)C(CC(=O)C(C)(C)C)C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide?
The InChIKey is IBSZRAICNXQFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-8-14(21)19(7)12(11-13(20)16(2,3)4)15(22)17-9-10-18(5)6/h8,12H,1,9-11H2,2-7H3,(H,17,22).
What are the key properties of N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide?
N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide has a molecular weight of 311.43 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide is sourced from PubChem (CID 163637870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).