methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate

C18H17ClN2O2 — CID 169366680

IUPACmethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(/N=C(/N)CCl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClN2O2/c1-23-18(22)16(14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)21-17(20)12-19/h2-11H,12H2,1H3,(H2,20,21)
InChIKeyLWRXZDFEXYHJKL-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.63
Rot. Bonds5

About methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate

methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate (PubChem CID 169366680) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate
PubChem CID169366680
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Namemethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(/N=C(/N)CCl)cc1)c1ccccc1
InChIInChI=1S/C18H17ClN2O2/c1-23-18(22)16(14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)21-17(20)12-19/h2-11H,12H2,1H3,(H2,20,21)
InChIKeyLWRXZDFEXYHJKL-UHFFFAOYSA-N
XLogP3.63
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
2-hydroxyethyl (Z)-2,3-diphenylprop-2-enoate
CID 173477816
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
(E)-N-(2-methoxyethyl)-2,3-diphenylprop-2-enamide
CID 19174350
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
CID 168538095
methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
CID 71451133

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate?
The IUPAC name of methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate (CID 169366680) is methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate is COC(=O)C(=Cc1ccc(/N=C(/N)CCl)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate?
The InChIKey is LWRXZDFEXYHJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-23-18(22)16(14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)21-17(20)12-19/h2-11H,12H2,1H3,(H2,20,21).
What are the key properties of methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate?
methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate has a molecular weight of 328.80 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 169366680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).