(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide

C20H25BrN2O3 — CID 9461290

IUPAC(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
SMILESCOc1ccc(CCN(C)[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H25BrN2O3/c1-14(20(24)22-17-7-5-6-16(21)13-17)23(2)11-10-15-8-9-18(25-3)19(12-15)26-4/h5-9,12-14H,10-11H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyQTBIFAXIZZXEBA-AWEZNQCLSA-N
MW421.34 g/mol
LogP3.97
Rot. Bonds8

About (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide

(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide (PubChem CID 9461290) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
PubChem CID9461290
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
SMILESCOc1ccc(CCN(C)[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H25BrN2O3/c1-14(20(24)22-17-7-5-6-16(21)13-17)23(2)11-10-15-8-9-18(25-3)19(12-15)26-4/h5-9,12-14H,10-11H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyQTBIFAXIZZXEBA-AWEZNQCLSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461401
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
N-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 9341227
N-(3-bromophenyl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 110880847
(2R)-N-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461268
(2R)-N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 8681787
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8583899
(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(2-ethoxyphenyl)propanamide
CID 9461387
(2R)-N-(3-bromophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494784
(2S)-2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxyphenyl)propanamide
CID 9039901
3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
CID 122120144
N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 75460448

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
The IUPAC name of (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide (CID 9461290) is (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide is COc1ccc(CCN(C)[C@@H](C)C(=O)Nc2cccc(Br)c2)cc1OC.
What is the InChIKey of (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
The InChIKey is QTBIFAXIZZXEBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-14(20(24)22-17-7-5-6-16(21)13-17)23(2)11-10-15-8-9-18(25-3)19(12-15)26-4/h5-9,12-14H,10-11H2,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide has a molecular weight of 421.34 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide is sourced from PubChem (CID 9461290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).