(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide

C17H21N3O3 — CID 56784248

IUPAC(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C17H21N3O3/c21-17(7-4-13-2-1-3-16(10-13)20(22)23)18-11-14-8-9-19(12-14)15-5-6-15/h1-4,7,10,14-15H,5-6,8-9,11-12H2,(H,18,21)/b7-4+
InChIKeyVYZSBLMRESQRAZ-QPJJXVBHSA-N
MW315.37 g/mol
LogP2.21
Rot. Bonds6

About (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 56784248) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID56784248
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C17H21N3O3/c21-17(7-4-13-2-1-3-16(10-13)20(22)23)18-11-14-8-9-19(12-14)15-5-6-15/h1-4,7,10,14-15H,5-6,8-9,11-12H2,(H,18,21)/b7-4+
InChIKeyVYZSBLMRESQRAZ-QPJJXVBHSA-N
XLogP2.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
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

(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 49056995
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide
CID 52915387
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72687167
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 55462346

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide (CID 56784248) is (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCN(C2CC2)C1.
What is the InChIKey of (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VYZSBLMRESQRAZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(7-4-13-2-1-3-16(10-13)20(22)23)18-11-14-8-9-19(12-14)15-5-6-15/h1-4,7,10,14-15H,5-6,8-9,11-12H2,(H,18,21)/b7-4+.
What are the key properties of (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 315.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 56784248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).