N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C20H22N4O4 — CID 2131820

IUPACN-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N4O4/c1-23(2)12-11-21-20(26)18(22-19(25)16-8-4-3-5-9-16)14-15-7-6-10-17(13-15)24(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,21,26)(H,22,25)/b18-14-
InChIKeyROGCEJPSSQCPCJ-JXAWBTAJSA-N
MW382.42 g/mol
LogP2.04
Rot. Bonds8

About N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2131820) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2131820
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N4O4/c1-23(2)12-11-21-20(26)18(22-19(25)16-8-4-3-5-9-16)14-15-7-6-10-17(13-15)24(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,21,26)(H,22,25)/b18-14-
InChIKeyROGCEJPSSQCPCJ-JXAWBTAJSA-N
XLogP2.04
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2131820) is N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CN(C)CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ROGCEJPSSQCPCJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-23(2)12-11-21-20(26)18(22-19(25)16-8-4-3-5-9-16)14-15-7-6-10-17(13-15)24(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,21,26)(H,22,25)/b18-14-.
What are the key properties of N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 382.42 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(dimethylamino)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2131820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).