methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate

C19H19BrCl2N2O3 — CID 3108122

IUPACmethyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCCl
InChIInChI=1S/C19H19BrCl2N2O3/c1-27-18(26)11-23-19(13-4-2-3-5-15(13)22)14-10-12(20)6-7-16(14)24-17(25)8-9-21/h2-7,10,19,23H,8-9,11H2,1H3,(H,24,25)
InChIKeyYZIKSTBONXQWAI-UHFFFAOYSA-N
MW474.18 g/mol
LogP4.52
Rot. Bonds8

About methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate

methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate (PubChem CID 3108122) has the molecular formula C19H19BrCl2N2O3 and a molecular weight of 474.18 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
PubChem CID3108122
Molecular FormulaC19H19BrCl2N2O3
Molecular Weight474.18 g/mol
Exact Mass472.00
IUPAC Namemethyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCCl
InChIInChI=1S/C19H19BrCl2N2O3/c1-27-18(26)11-23-19(13-4-2-3-5-15(13)22)14-10-12(20)6-7-16(14)24-17(25)8-9-21/h2-7,10,19,23H,8-9,11H2,1H3,(H,24,25)
InChIKeyYZIKSTBONXQWAI-UHFFFAOYSA-N
XLogP4.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.18
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
methyl 2-[[(2-chlorophenyl)-(4-methylphenyl)methyl]amino]acetate
CID 132517124
methyl 2-[[(R)-(2-acetamido-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 788320
2-[[(S)-(2-amino-5-bromophenyl)-(2-chlorophenyl)methyl]amino]acetohydrazide
CID 1106502
2-[[(2-amino-5-bromophenyl)-(2-chlorophenyl)methyl]amino]acetic acid
CID 3844549
methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1373172
ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1116695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate (CID 3108122) is methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate is COC(=O)CNC(c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCCl.
What is the InChIKey of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
The InChIKey is YZIKSTBONXQWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O3/c1-27-18(26)11-23-19(13-4-2-3-5-15(13)22)14-10-12(20)6-7-16(14)24-17(25)8-9-21/h2-7,10,19,23H,8-9,11H2,1H3,(H,24,25).
What are the key properties of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate?
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate has a molecular weight of 474.18 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate is sourced from PubChem (CID 3108122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).