N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide

C17H24N4O2 — CID 90333250

IUPACN-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CN2CCN(C(C)=O)CC2C)ccc1N
InChIInChI=1S/C17H24N4O2/c1-4-17(23)19-16-9-14(5-6-15(16)18)11-20-7-8-21(13(3)22)10-12(20)2/h4-6,9,12H,1,7-8,10-11,18H2,2-3H3,(H,19,23)
InChIKeyYKILHFZGRFLGJB-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.45
Rot. Bonds4

About N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide

N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide (PubChem CID 90333250) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide
PubChem CID90333250
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CN2CCN(C(C)=O)CC2C)ccc1N
InChIInChI=1S/C17H24N4O2/c1-4-17(23)19-16-9-14(5-6-15(16)18)11-20-7-8-21(13(3)22)10-12(20)2/h4-6,9,12H,1,7-8,10-11,18H2,2-3H3,(H,19,23)
InChIKeyYKILHFZGRFLGJB-UHFFFAOYSA-N
XLogP1.45
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 90333983
N-[5-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-2-aminophenyl]prop-2-enamide
CID 90333757
N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90341252
1-[5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 159223516
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
(3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylic acid
CID 135387982
3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide
CID 66879095
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
CID 90426627
N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
CID 90333510
1-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 66568110
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?
The IUPAC name of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide (CID 90333250) is N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCN(C(C)=O)CC2C)ccc1N.
What is the InChIKey of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?
The InChIKey is YKILHFZGRFLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-17(23)19-16-9-14(5-6-15(16)18)11-20-7-8-21(13(3)22)10-12(20)2/h4-6,9,12H,1,7-8,10-11,18H2,2-3H3,(H,19,23).
What are the key properties of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?
N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide has a molecular weight of 316.41 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide is sourced from PubChem (CID 90333250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).