N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide

C17H24N4O3 — CID 72684591

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCN1CCN(CCCNC(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O3/c1-19-11-13-20(14-12-19)10-4-9-18-17(22)8-7-15-5-2-3-6-16(15)21(23)24/h2-3,5-8H,4,9-14H2,1H3,(H,18,22)
InChIKeyUEILWIVITGPIQB-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.36
Rot. Bonds7

About N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide

N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 72684591) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID72684591
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCN1CCN(CCCNC(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O3/c1-19-11-13-20(14-12-19)10-4-9-18-17(22)8-7-15-5-2-3-6-16(15)21(23)24/h2-3,5-8H,4,9-14H2,1H3,(H,18,22)
InChIKeyUEILWIVITGPIQB-UHFFFAOYSA-N
XLogP1.36
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78784079
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
(E)-N-[3-(N-ethylanilino)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24654889
ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028814
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72685712
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride
CID 118480970

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide (CID 72684591) is N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide is CN1CCN(CCCNC(=O)C=Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is UEILWIVITGPIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-19-11-13-20(14-12-19)10-4-9-18-17(22)8-7-15-5-2-3-6-16(15)21(23)24/h2-3,5-8H,4,9-14H2,1H3,(H,18,22).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 332.40 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 72684591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).