(E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one

C10H19N3O — CID 80504808

IUPAC(E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C10H19N3O/c1-3-4-10(14)13-6-5-12(2)8-9(13)7-11/h3-4,9H,5-8,11H2,1-2H3/b4-3+
InChIKeyQQVVUMPVCGTNFC-ONEGZZNKSA-N
MW197.28 g/mol
LogP-0.34
Rot. Bonds2

About (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one

(E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one (PubChem CID 80504808) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one
PubChem CID80504808
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name(E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C10H19N3O/c1-3-4-10(14)13-6-5-12(2)8-9(13)7-11/h3-4,9H,5-8,11H2,1-2H3/b4-3+
InChIKeyQQVVUMPVCGTNFC-ONEGZZNKSA-N
XLogP-0.34
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rel-(+)-(2E,4E)-1-((2R,5S)-2,4,5-Trimethyl-1-piperazinyl)-2,4-hexadien-1-one
CID 15939563
Nigragillin
CID 71454343
1-(2,5-Dimethylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 77052214
2-Dimethylaminopropyl acrylamide
CID 21707846
1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
(E)-4-fluoro-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one
CID 153584807
(E)-4-fluoro-1-(4-iodo-2,5-dimethylpiperazin-1-yl)but-2-en-1-one
CID 167185728
(E)-4-fluoro-1-[(2R,5S)-4-iodo-2,5-dimethylpiperazin-1-yl]but-2-en-1-one
CID 167185966
(E)-1-(3,4-dimethylpiperazin-1-yl)-4-fluorobut-2-en-1-one
CID 169136287
(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 170331899
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[(2e,4e)-2,4-Hexadienoyl]-2,4,5-trimethylpiperazine
CID 20846902

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one (CID 80504808) is (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(C)CC1CN.
What is the InChIKey of (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is QQVVUMPVCGTNFC-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19N3O/c1-3-4-10(14)13-6-5-12(2)8-9(13)7-11/h3-4,9H,5-8,11H2,1-2H3/b4-3+.
What are the key properties of (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 197.28 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(aminomethyl)-4-methylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 80504808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).