ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate

C18H24N2O2 — CID 11616409

IUPACethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OCC)N(CC#N)Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-3-8-17(11-12-18(21)22-4-2)20(14-13-19)15-16-9-6-5-7-10-16/h5-7,9-12,17H,3-4,8,14-15H2,1-2H3/b12-11+/t17-/m0/s1
InChIKeyZJWSQNOGUISQQP-FLVLSHQESA-N
MW300.40 g/mol
LogP3.30
Rot. Bonds9

About ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate

ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate (PubChem CID 11616409) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate
PubChem CID11616409
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nameethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OCC)N(CC#N)Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-3-8-17(11-12-18(21)22-4-2)20(14-13-19)15-16-9-6-5-7-10-16/h5-7,9-12,17H,3-4,8,14-15H2,1-2H3/b12-11+/t17-/m0/s1
InChIKeyZJWSQNOGUISQQP-FLVLSHQESA-N
XLogP3.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenemethanaminium, N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1)
CID 94530
Dimethylaminoethyl acrylate benzyl chloride
CID 162073
Ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate
CID 424752
Cinnamic acid, 3-(diethylamino)propyl ester
CID 5368051
1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
(Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 10018854
(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 11151331
methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 44139789
Benzyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium bromide
CID 44139939
Apothesine HCl
CID 6433200

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate (CID 11616409) is ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate is CCC[C@@H](/C=C/C(=O)OCC)N(CC#N)Cc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate?
The InChIKey is ZJWSQNOGUISQQP-FLVLSHQESA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-8-17(11-12-18(21)22-4-2)20(14-13-19)15-16-9-6-5-7-10-16/h5-7,9-12,17H,3-4,8,14-15H2,1-2H3/b12-11+/t17-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate?
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate is sourced from PubChem (CID 11616409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).