(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide

C16H21N3O — CID 108833684

IUPAC(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N(CC)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-5-11-18-16(20)14(12-17)13-19(4-2)15-9-7-6-8-10-15/h6-10,13H,3-5,11H2,1-2H3,(H,18,20)/b14-13-
InChIKeyZTTOOKVQKIBZPF-YPKPFQOOSA-N
MW271.36 g/mol
LogP2.84
Rot. Bonds7

About (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide

(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide (PubChem CID 108833684) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
PubChem CID108833684
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N(CC)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-5-11-18-16(20)14(12-17)13-19(4-2)15-9-7-6-8-10-15/h6-10,13H,3-5,11H2,1-2H3,(H,18,20)/b14-13-
InChIKeyZTTOOKVQKIBZPF-YPKPFQOOSA-N
XLogP2.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108833842
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837106
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-N-(2-chlorophenyl)-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108824386
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108833615
(Z)-2-cyano-3-(N-ethylanilino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847412
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838971
(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
CID 108833800
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide (CID 108833684) is (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide is CCCCNC(=O)/C(C#N)=C\N(CC)c1ccccc1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide?
The InChIKey is ZTTOOKVQKIBZPF-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-5-11-18-16(20)14(12-17)13-19(4-2)15-9-7-6-8-10-15/h6-10,13H,3-5,11H2,1-2H3,(H,18,20)/b14-13-.
What are the key properties of (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide?
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide is sourced from PubChem (CID 108833684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).