1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

C20H28N4O3 — CID 69021983

IUPAC1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)N1CCN(C=CC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N4O3/c1-16(2)22-13-11-21(12-14-22)10-7-20(25)17-5-6-18(19(15-17)24(26)27)23-8-3-4-9-23/h5-7,10,15-16H,3-4,8-9,11-14H2,1-2H3
InChIKeyVVBOVTQKMFUVMI-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.92
Rot. Bonds6

About 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69021983) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69021983
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)N1CCN(C=CC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N4O3/c1-16(2)22-13-11-21(12-14-22)10-7-20(25)17-5-6-18(19(15-17)24(26)27)23-8-3-4-9-23/h5-7,10,15-16H,3-4,8-9,11-14H2,1-2H3
InChIKeyVVBOVTQKMFUVMI-UHFFFAOYSA-N
XLogP2.92
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
CID 124907774
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119202612
3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 30182851
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 69021983) is 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is CC(C)N1CCN(C=CC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is VVBOVTQKMFUVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-16(2)22-13-11-21(12-14-22)10-7-20(25)17-5-6-18(19(15-17)24(26)27)23-8-3-4-9-23/h5-7,10,15-16H,3-4,8-9,11-14H2,1-2H3.
What are the key properties of 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 372.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69021983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).