methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate

C14H19ClN2O3 — CID 91717893

IUPACmethyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(Cl)c1)/N=C/N(C)C
InChIInChI=1S/C14H19ClN2O3/c1-17(2)9-16-12(14(18)20-4)8-10-5-6-13(19-3)11(15)7-10/h5-7,9,12H,8H2,1-4H3/b16-9+
InChIKeyRBQRRGQZLMOMPC-CXUHLZMHSA-N
MW298.77 g/mol
LogP2.02
Rot. Bonds6

About methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate

methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate (PubChem CID 91717893) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate
PubChem CID91717893
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(Cl)c1)/N=C/N(C)C
InChIInChI=1S/C14H19ClN2O3/c1-17(2)9-16-12(14(18)20-4)8-10-5-6-13(19-3)11(15)7-10/h5-7,9,12H,8H2,1-4H3/b16-9+
InChIKeyRBQRRGQZLMOMPC-CXUHLZMHSA-N
XLogP2.02
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate 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

2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
CID 100547805
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate?
The IUPAC name of methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate (CID 91717893) is methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate.
What is the SMILES notation for methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate?
The canonical SMILES for methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate is COC(=O)C(Cc1ccc(OC)c(Cl)c1)/N=C/N(C)C.
What is the InChIKey of methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate?
The InChIKey is RBQRRGQZLMOMPC-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-17(2)9-16-12(14(18)20-4)8-10-5-6-13(19-3)11(15)7-10/h5-7,9,12H,8H2,1-4H3/b16-9+.
What are the key properties of methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate?
methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate has a molecular weight of 298.77 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate is sourced from PubChem (CID 91717893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).