1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one

C18H24N4O3 — CID 91943814

IUPAC1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1C1CCN(CC=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O3/c23-18-19-10-4-12-21(18)16-8-13-20(14-9-16)11-3-6-15-5-1-2-7-17(15)22(24)25/h1-3,5-7,16H,4,8-14H2,(H,19,23)
InChIKeyJGVWXODVZRZPOK-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.49
Rot. Bonds5

About 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one

1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one (PubChem CID 91943814) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one
PubChem CID91943814
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1C1CCN(CC=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O3/c23-18-19-10-4-12-21(18)16-8-13-20(14-9-16)11-3-6-15-5-1-2-7-17(15)22(24)25/h1-3,5-7,16H,4,8-14H2,(H,19,23)
InChIKeyJGVWXODVZRZPOK-UHFFFAOYSA-N
XLogP2.49
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}urea
CID 2958236
N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 1488368
3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44578976
1-(N-(4-Methyl-3-nitrophenyl)carbamoyl)piperidine
CID 332784
1-Benzyl-1-(1-butylpiperidin-4-yl)-3-(3-nitrophenyl)urea
CID 137643331
4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide
CID 1488374
1-[2-(4-Nitrophenyl)ethyl]-3-(3-phenylpropyl)urea
CID 118398380
1-Cyclohexyl-3-[(4-nitrophenyl)methyl]urea
CID 11076727
US11116757, No. A36
CID 126711726
dimethyl-[(2S)-1-[(3-nitrophenyl)methylcarbamoylamino]-3-phenylpropan-2-yl]azanium
CID 141643471
1-benzyl-N-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 4848762
(4aR,8aS)-1,4,6-trimethyl-5-(4-nitrophenyl)hexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione
CID 5291726

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one (CID 91943814) is 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one is O=C1NCCCN1C1CCN(CC=Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one?
The InChIKey is JGVWXODVZRZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-18-19-10-4-12-21(18)16-8-13-20(14-9-16)11-3-6-15-5-1-2-7-17(15)22(24)25/h1-3,5-7,16H,4,8-14H2,(H,19,23).
What are the key properties of 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one?
1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one has a molecular weight of 344.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 91943814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).