N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide

C17H26N4O3 — CID 57288130

IUPACN-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide
SMILESC=CC(=O)NC(=C)C(=O)N(CN1CCCCC1)C1CCN(C)C1=O
InChIInChI=1S/C17H26N4O3/c1-4-15(22)18-13(2)16(23)21(12-20-9-6-5-7-10-20)14-8-11-19(3)17(14)24/h4,14H,1-2,5-12H2,3H3,(H,18,22)
InChIKeyNOZOBZKIJJQMQI-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.31
Rot. Bonds6

About N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide

N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide (PubChem CID 57288130) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide.

Molecular Properties

Compound NameN-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide
PubChem CID57288130
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide
SMILESC=CC(=O)NC(=C)C(=O)N(CN1CCCCC1)C1CCN(C)C1=O
InChIInChI=1S/C17H26N4O3/c1-4-15(22)18-13(2)16(23)21(12-20-9-6-5-7-10-20)14-8-11-19(3)17(14)24/h4,14H,1-2,5-12H2,3H3,(H,18,22)
InChIKeyNOZOBZKIJJQMQI-UHFFFAOYSA-N
XLogP0.31
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.31
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

1-{2-oxo-2-[3-(1-pyrrolidinyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione
CID 56909141
N-(1-methyl-2-oxopyrrolidin-3-yl)-2-[(2-methylprop-2-enoylamino)methyl]-N-(piperidin-1-ylmethyl)prop-2-enamide
CID 57197746
(E)-3-amino-2-[but-2-ynyl(1-piperazin-1-ylethenyl)amino]-N-methyl-3-[(2-oxopyrrolidin-3-yl)amino]prop-2-enamide
CID 142878034
1-[(3R)-2-oxo-1-propylpyrrolidin-3-yl]pyrimidine-2,4-dione
CID 159001881
1-(2-Oxo-1-propylpyrrolidin-3-yl)pyrimidine-2,4-dione
CID 161415433
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,1-dimethyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 168983141
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propan-2-yl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 168983684
2-[Pentanoyl(piperidin-4-yl)amino]-1,2-dihydropyridine-6-carboxamide
CID 173104506
2-[Butanoyl(piperidin-4-yl)amino]-1,2-dihydropyridine-6-carboxamide
CID 173104652
(2S,4R)-4-amino-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-N,N-diethylpyrrolidine-2-carboxamide
CID 56704050
(4S)-4-amino-1-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-N,N-diethyl-L-prolinamide
CID 56704705
(4R)-4-amino-1-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-N,N-diethyl-L-prolinamide
CID 56706280

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide?
The IUPAC name of N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide (CID 57288130) is N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide.
What is the SMILES notation for N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide?
The canonical SMILES for N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide is C=CC(=O)NC(=C)C(=O)N(CN1CCCCC1)C1CCN(C)C1=O.
What is the InChIKey of N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide?
The InChIKey is NOZOBZKIJJQMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-4-15(22)18-13(2)16(23)21(12-20-9-6-5-7-10-20)14-8-11-19(3)17(14)24/h4,14H,1-2,5-12H2,3H3,(H,18,22).
What are the key properties of N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide?
N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2-oxopyrrolidin-3-yl)-N-(piperidin-1-ylmethyl)-2-(prop-2-enoylamino)prop-2-enamide is sourced from PubChem (CID 57288130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).