N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide

C16H22N4O3 — CID 75514792

IUPACN,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22N4O3/c1-17(2)16(21)19-12-10-18(11-13-19)9-5-7-14-6-3-4-8-15(14)20(22)23/h3-8H,9-13H2,1-2H3/b7-5+
InChIKeyYQOCUKHPRWTUDP-FNORWQNLSA-N
MW318.38 g/mol
LogP1.91
Rot. Bonds4

About N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide

N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide (PubChem CID 75514792) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
PubChem CID75514792
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22N4O3/c1-17(2)16(21)19-12-10-18(11-13-19)9-5-7-14-6-3-4-8-15(14)20(22)23/h3-8H,9-13H2,1-2H3/b7-5+
InChIKeyYQOCUKHPRWTUDP-FNORWQNLSA-N
XLogP1.91
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
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

1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 1376392
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781054
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-2-carboxylic acid
CID 122040340
(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122124801
1-(1-methylpyrazol-4-yl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-2-one
CID 126826964
1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 6433184
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide (CID 75514792) is N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide is CN(C)C(=O)N1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide?
The InChIKey is YQOCUKHPRWTUDP-FNORWQNLSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-17(2)16(21)19-12-10-18(11-13-19)9-5-7-14-6-3-4-8-15(14)20(22)23/h3-8H,9-13H2,1-2H3/b7-5+.
What are the key properties of N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide?
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide is sourced from PubChem (CID 75514792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).