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

C19H20BrClN2O3 — CID 3108120

IUPACmethyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCCl
InChIInChI=1S/C19H20BrClN2O3/c1-26-18(25)12-22-19(13-5-3-2-4-6-13)15-11-14(20)7-8-16(15)23-17(24)9-10-21/h2-8,11,19,22H,9-10,12H2,1H3,(H,23,24)
InChIKeyJLMVEIXYSNRTOI-UHFFFAOYSA-N
MW439.74 g/mol
LogP3.87
Rot. Bonds8

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

methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate (PubChem CID 3108120) has the molecular formula C19H20BrClN2O3 and a molecular weight of 439.74 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
PubChem CID3108120
Molecular FormulaC19H20BrClN2O3
Molecular Weight439.74 g/mol
Exact Mass438.03
IUPAC Namemethyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCCl
InChIInChI=1S/C19H20BrClN2O3/c1-26-18(25)12-22-19(13-5-3-2-4-6-13)15-11-14(20)7-8-16(15)23-17(24)9-10-21/h2-8,11,19,22H,9-10,12H2,1H3,(H,23,24)
InChIKeyJLMVEIXYSNRTOI-UHFFFAOYSA-N
XLogP3.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 53.87
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]-(2-chlorophenyl)methyl]amino]acetate
CID 3108122
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-[[(R)-(2-acetamido-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 788320
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
N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
CID 1162899
N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide
CID 2870331
methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 124740111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate (CID 3108120) is methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCCl.
What is the InChIKey of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate?
The InChIKey is JLMVEIXYSNRTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3/c1-26-18(25)12-22-19(13-5-3-2-4-6-13)15-11-14(20)7-8-16(15)23-17(24)9-10-21/h2-8,11,19,22H,9-10,12H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate has a molecular weight of 439.74 g/mol, XLogP of 3.87, 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]-phenylmethyl]amino]acetate is sourced from PubChem (CID 3108120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).