(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide

C20H25BrN2O3 — CID 9001411

IUPAC(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)N[C@@H](C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H25BrN2O3/c1-13(16-7-10-19(26-4)18(21)11-16)23-14(2)20(24)22-12-15-5-8-17(25-3)9-6-15/h5-11,13-14,23H,12H2,1-4H3,(H,22,24)/t13-,14-/m0/s1
InChIKeyYWRXXOYABXRYJK-KBPBESRZSA-N
MW421.34 g/mol
LogP3.82
Rot. Bonds8

About (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 9001411) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID9001411
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)N[C@@H](C)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H25BrN2O3/c1-13(16-7-10-19(26-4)18(21)11-16)23-14(2)20(24)22-12-15-5-8-17(25-3)9-6-15/h5-11,13-14,23H,12H2,1-4H3,(H,22,24)/t13-,14-/m0/s1
InChIKeyYWRXXOYABXRYJK-KBPBESRZSA-N
XLogP3.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate
CID 112807430
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
CID 9001749
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
(2R)-N-[(4-methoxyphenyl)methyl]-2-(propan-2-ylamino)propanamide
CID 9114874
2-[1-(2,5-dimethoxyphenyl)ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 51245605
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
CID 86919742
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
(2R)-N-(3-acetylphenyl)-2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanamide
CID 9001274
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide (CID 9001411) is (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)N[C@@H](C)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is YWRXXOYABXRYJK-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-13(16-7-10-19(26-4)18(21)11-16)23-14(2)20(24)22-12-15-5-8-17(25-3)9-6-15/h5-11,13-14,23H,12H2,1-4H3,(H,22,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 421.34 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9001411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).