(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

C18H20BrN3O — CID 108861360

IUPAC(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NCCc1ccccc1Br
InChIInChI=1S/C18H20BrN3O/c1-3-11-22(12-4-2)18(23)16(13-20)14-21-10-9-15-7-5-6-8-17(15)19/h3-8,14,21H,1-2,9-12H2/b16-14-
InChIKeyCCQHPGQFDCKLIE-PEZBUJJGSA-N
MW374.28 g/mol
LogP3.19
Rot. Bonds9

About (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861360) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861360
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NCCc1ccccc1Br
InChIInChI=1S/C18H20BrN3O/c1-3-11-22(12-4-2)18(23)16(13-20)14-21-10-9-15-7-5-6-8-17(15)19/h3-8,14,21H,1-2,9-12H2/b16-14-
InChIKeyCCQHPGQFDCKLIE-PEZBUJJGSA-N
XLogP3.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861367
(Z)-N-acetyl-N-(4-aminophenyl)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108818970
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(propylamino)prop-2-enamide
CID 108861031
(Z)-2-cyano-3-(2-hydroxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861125
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108861100
(Z)-2-cyano-3-(pentylamino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861176
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108844631
(Z)-2-cyano-3-(2,6-dimethylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861312
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108861168

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861360) is (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=O)/C(C#N)=C\NCCc1ccccc1Br.
What is the InChIKey of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is CCQHPGQFDCKLIE-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H20BrN3O/c1-3-11-22(12-4-2)18(23)16(13-20)14-21-10-9-15-7-5-6-8-17(15)19/h3-8,14,21H,1-2,9-12H2/b16-14-.
What are the key properties of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 374.28 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).