(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide

C17H20BrN3O2 — CID 6076999

IUPAC(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C17H20BrN3O2/c18-16-4-1-3-14(12-16)11-15(13-19)17(22)20-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12H,2,5-10H2,(H,20,22)/b15-11+
InChIKeyUVARVKUWEPLUEZ-RVDMUPIBSA-N
MW378.27 g/mol
LogP2.19
Rot. Bonds6

About (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide

(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 6076999) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID6076999
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C17H20BrN3O2/c18-16-4-1-3-14(12-16)11-15(13-19)17(22)20-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12H,2,5-10H2,(H,20,22)/b15-11+
InChIKeyUVARVKUWEPLUEZ-RVDMUPIBSA-N
XLogP2.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 146025171
(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862978
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide (CID 6076999) is (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide is N#C/C(=C\c1cccc(Br)c1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is UVARVKUWEPLUEZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c18-16-4-1-3-14(12-16)11-15(13-19)17(22)20-5-2-6-21-7-9-23-10-8-21/h1,3-4,11-12H,2,5-10H2,(H,20,22)/b15-11+.
What are the key properties of (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 378.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 6076999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).