(E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide

C25H31N3O4 — CID 14985712

IUPAC(E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CCCCCN(C(C)=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3/b17-14+
InChIKeyFNNJASPFRMWKET-SAPNQHFASA-N
MW437.54 g/mol
LogP4.68
Rot. Bonds12

About (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 14985712) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID14985712
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CCCCCN(C(C)=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3/b17-14+
InChIKeyFNNJASPFRMWKET-SAPNQHFASA-N
XLogP4.68
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide (CID 14985712) is (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide is CCN(CCCCCN(C(C)=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is FNNJASPFRMWKET-SAPNQHFASA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3/b17-14+.
What are the key properties of (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 437.54 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-acetyl-N-[5-[benzyl(ethyl)amino]pentyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 14985712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).