(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide

C16H21N3O3 — CID 82177155

IUPAC(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide
SMILESCC(C)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C16H21N3O3/c1-12(2)18(15-9-10-17-11-15)16(20)8-5-13-3-6-14(7-4-13)19(21)22/h3-8,12,15,17H,9-11H2,1-2H3/b8-5+
InChIKeyXRYDZGWIXWYATL-VMPITWQZSA-N
MW303.36 g/mol
LogP2.21
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide

(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide (PubChem CID 82177155) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide
PubChem CID82177155
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide
SMILESCC(C)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C16H21N3O3/c1-12(2)18(15-9-10-17-11-15)16(20)8-5-13-3-6-14(7-4-13)19(21)22/h3-8,12,15,17H,9-11H2,1-2H3/b8-5+
InChIKeyXRYDZGWIXWYATL-VMPITWQZSA-N
XLogP2.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177207
(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 43595987
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3316075
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 76994737
(E)-3-(4-propan-2-ylphenyl)-N-propyl-N-pyrrolidin-3-ylprop-2-enamide
CID 82177259
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide (CID 82177155) is (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide is CC(C)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCNC1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide?
The InChIKey is XRYDZGWIXWYATL-VMPITWQZSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12(2)18(15-9-10-17-11-15)16(20)8-5-13-3-6-14(7-4-13)19(21)22/h3-8,12,15,17H,9-11H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide?
(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide is sourced from PubChem (CID 82177155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).