4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide

C19H22BrN3O3 — CID 9001487

IUPAC4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
SMILESCOc1ccc([C@H](C)N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-11(14-6-9-17(26-3)16(20)10-14)22-12(2)19(25)23-15-7-4-13(5-8-15)18(21)24/h4-12,22H,1-3H3,(H2,21,24)(H,23,25)/t11-,12+/m0/s1
InChIKeyFLJOXZDACBVKMM-NWDGAFQWSA-N
MW420.31 g/mol
LogP3.23
Rot. Bonds7

About 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide

4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide (PubChem CID 9001487) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
PubChem CID9001487
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
SMILESCOc1ccc([C@H](C)N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-11(14-6-9-17(26-3)16(20)10-14)22-12(2)19(25)23-15-7-4-13(5-8-15)18(21)24/h4-12,22H,1-3H3,(H2,21,24)(H,23,25)/t11-,12+/m0/s1
InChIKeyFLJOXZDACBVKMM-NWDGAFQWSA-N
XLogP3.23
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide with MolForge

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanamide
CID 9001274
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
CID 9001749
methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate
CID 112807430
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774326
1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
CID 86919742
(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9001411
2-[1-(3-chlorophenyl)ethylamino]-N-(3,4-dimethoxyphenyl)propanamide
CID 51243795
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide
CID 9001607
methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
CID 47337375

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide (CID 9001487) is 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide is COc1ccc([C@H](C)N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1Br.
What is the InChIKey of 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide?
The InChIKey is FLJOXZDACBVKMM-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-11(14-6-9-17(26-3)16(20)10-14)22-12(2)19(25)23-15-7-4-13(5-8-15)18(21)24/h4-12,22H,1-3H3,(H2,21,24)(H,23,25)/t11-,12+/m0/s1.
What are the key properties of 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide?
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide has a molecular weight of 420.31 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide is sourced from PubChem (CID 9001487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).