N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide

C16H25N3O3 — CID 23369122

IUPACN-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide
SMILESC=C(C)C(=O)C(CNCCN)N(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C16H25N3O3/c1-10(2)14(20)13(9-18-8-7-17)19(15(21)11(3)4)16(22)12(5)6/h13,18H,1,3,5,7-9,17H2,2,4,6H3
InChIKeyUPHOCUDEMAQAKP-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.56
Rot. Bonds9

About N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide

N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide (PubChem CID 23369122) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide
PubChem CID23369122
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide
SMILESC=C(C)C(=O)C(CNCCN)N(C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C16H25N3O3/c1-10(2)14(20)13(9-18-8-7-17)19(15(21)11(3)4)16(22)12(5)6/h13,18H,1,3,5,7-9,17H2,2,4,6H3
InChIKeyUPHOCUDEMAQAKP-UHFFFAOYSA-N
XLogP0.56
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide?
The IUPAC name of N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide (CID 23369122) is N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide.
What is the SMILES notation for N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide?
The canonical SMILES for N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide is C=C(C)C(=O)C(CNCCN)N(C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide?
The InChIKey is UPHOCUDEMAQAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(2)14(20)13(9-18-8-7-17)19(15(21)11(3)4)16(22)12(5)6/h13,18H,1,3,5,7-9,17H2,2,4,6H3.
What are the key properties of N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide?
N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide has a molecular weight of 307.39 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethylamino)-4-methyl-3-oxopent-4-en-2-yl]-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide is sourced from PubChem (CID 23369122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).