(E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide

C21H28N4O3 — CID 134526838

IUPAC(E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccon1)C1=CC=C(OCCN(C)C)CC1
InChIInChI=1S/C21H28N4O3/c1-4-5-20(16-6-8-19(9-7-16)27-13-11-25(2)3)23-21(26)17(15-22)14-18-10-12-28-24-18/h6,8,10,12,14,20H,4-5,7,9,11,13H2,1-3H3,(H,23,26)/b17-14+
InChIKeyVNPPVORUANTHPI-SAPNQHFASA-N
MW384.48 g/mol
LogP3.05
Rot. Bonds10

About (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide

(E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 134526838) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide
PubChem CID134526838
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ccon1)C1=CC=C(OCCN(C)C)CC1
InChIInChI=1S/C21H28N4O3/c1-4-5-20(16-6-8-19(9-7-16)27-13-11-25(2)3)23-21(26)17(15-22)14-18-10-12-28-24-18/h6,8,10,12,14,20H,4-5,7,9,11,13H2,1-3H3,(H,23,26)/b17-14+
InChIKeyVNPPVORUANTHPI-SAPNQHFASA-N
XLogP3.05
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
CID 122462003
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
CID 123267920
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
CID 123140383
3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 91453719
(E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide
CID 56947811

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide (CID 134526838) is (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ccon1)C1=CC=C(OCCN(C)C)CC1.
What is the InChIKey of (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is VNPPVORUANTHPI-SAPNQHFASA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-5-20(16-6-8-19(9-7-16)27-13-11-25(2)3)23-21(26)17(15-22)14-18-10-12-28-24-18/h6,8,10,12,14,20H,4-5,7,9,11,13H2,1-3H3,(H,23,26)/b17-14+.
What are the key properties of (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide?
(E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 134526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).