methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate

C15H20ClNO4 — CID 103492843

IUPACmethyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
SMILESCCCCOc1ccc(C(=O)NCC(Cl)C(=O)OC)cc1
InChIInChI=1S/C15H20ClNO4/c1-3-4-9-21-12-7-5-11(6-8-12)14(18)17-10-13(16)15(19)20-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyMYZCGSSJHMXVCM-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.38
Rot. Bonds8

About methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate

methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate (PubChem CID 103492843) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
PubChem CID103492843
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
SMILESCCCCOc1ccc(C(=O)NCC(Cl)C(=O)OC)cc1
InChIInChI=1S/C15H20ClNO4/c1-3-4-9-21-12-7-5-11(6-8-12)14(18)17-10-13(16)15(19)20-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyMYZCGSSJHMXVCM-UHFFFAOYSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate 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

N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide
CID 62668016
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
CID 75413045
N-butyl-4-propoxybenzamide
CID 17142951
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
4-pentoxybenzohydrazide
CID 2727702
4-butoxy-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 2433841
methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
CID 58428313

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate?
The IUPAC name of methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate (CID 103492843) is methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate.
What is the SMILES notation for methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate?
The canonical SMILES for methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate is CCCCOc1ccc(C(=O)NCC(Cl)C(=O)OC)cc1.
What is the InChIKey of methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate?
The InChIKey is MYZCGSSJHMXVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-4-9-21-12-7-5-11(6-8-12)14(18)17-10-13(16)15(19)20-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate?
methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate has a molecular weight of 313.78 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate is sourced from PubChem (CID 103492843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).