2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide

C12H19ClN2O2 — CID 142183612

IUPAC2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide
SMILESCOCC(N)C(=O)NCC1=C(Cl)CCC(C)=C1
InChIInChI=1S/C12H19ClN2O2/c1-8-3-4-10(13)9(5-8)6-15-12(16)11(14)7-17-2/h5,11H,3-4,6-7,14H2,1-2H3,(H,15,16)
InChIKeyHAFRXNKWOQPVCJ-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.31
Rot. Bonds5

About 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide

2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide (PubChem CID 142183612) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide.

Molecular Properties

Compound Name2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide
PubChem CID142183612
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide
SMILESCOCC(N)C(=O)NCC1=C(Cl)CCC(C)=C1
InChIInChI=1S/C12H19ClN2O2/c1-8-3-4-10(13)9(5-8)6-15-12(16)11(14)7-17-2/h5,11H,3-4,6-7,14H2,1-2H3,(H,15,16)
InChIKeyHAFRXNKWOQPVCJ-UHFFFAOYSA-N
XLogP1.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide?
The IUPAC name of 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide (CID 142183612) is 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide.
What is the SMILES notation for 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide?
The canonical SMILES for 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide is COCC(N)C(=O)NCC1=C(Cl)CCC(C)=C1.
What is the InChIKey of 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide?
The InChIKey is HAFRXNKWOQPVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-8-3-4-10(13)9(5-8)6-15-12(16)11(14)7-17-2/h5,11H,3-4,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide?
2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide has a molecular weight of 258.75 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-chloro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methoxypropanamide is sourced from PubChem (CID 142183612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).