(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide

C24H29N3O3 — CID 10275254

IUPAC(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide
SMILESCN(C(=O)CC/C=C/c1ccccc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-25(23(19-26-17-9-10-18-26)21-11-3-2-4-12-21)24(28)16-8-6-14-20-13-5-7-15-22(20)27(29)30/h2-7,11-15,23H,8-10,16-19H2,1H3/b14-6+/t23-/m1/s1
InChIKeyOXHGHFGRMJRGCE-WODYHPJGSA-N
MW407.51 g/mol
LogP4.68
Rot. Bonds9

About (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide

(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide (PubChem CID 10275254) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide.

Molecular Properties

Compound Name(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide
PubChem CID10275254
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide
SMILESCN(C(=O)CC/C=C/c1ccccc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-25(23(19-26-17-9-10-18-26)21-11-3-2-4-12-21)24(28)16-8-6-14-20-13-5-7-15-22(20)27(29)30/h2-7,11-15,23H,8-10,16-19H2,1H3/b14-6+/t23-/m1/s1
InChIKeyOXHGHFGRMJRGCE-WODYHPJGSA-N
XLogP4.68
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide?
The IUPAC name of (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide (CID 10275254) is (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide.
What is the SMILES notation for (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide?
The canonical SMILES for (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide is CN(C(=O)CC/C=C/c1ccccc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide?
The InChIKey is OXHGHFGRMJRGCE-WODYHPJGSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-25(23(19-26-17-9-10-18-26)21-11-3-2-4-12-21)24(28)16-8-6-14-20-13-5-7-15-22(20)27(29)30/h2-7,11-15,23H,8-10,16-19H2,1H3/b14-6+/t23-/m1/s1.
What are the key properties of (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide?
(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide has a molecular weight of 407.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide is sourced from PubChem (CID 10275254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).