3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide

C18H19BrN2O3 — CID 30378577

IUPAC3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C18H19BrN2O3/c1-12(24-16-9-7-14(19)8-10-16)17(22)20-15-6-4-5-13(11-15)18(23)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyCHTPXWDXBIHFCW-LBPRGKRZSA-N
MW391.27 g/mol
LogP3.56
Rot. Bonds5

About 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide

3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 30378577) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide
PubChem CID30378577
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C18H19BrN2O3/c1-12(24-16-9-7-14(19)8-10-16)17(22)20-15-6-4-5-13(11-15)18(23)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyCHTPXWDXBIHFCW-LBPRGKRZSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,6-dimethylphenoxy)propanoylamino]-N,N-dimethylbenzamide
CID 17231878
3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N,N-dimethylbenzamide
CID 17231884
(2R)-N-(3-bromophenyl)-2-(4-methylphenoxy)propanamide
CID 26157123
N-(3-bromophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133184535
2-(4-bromophenoxy)-N-[3-(diethylaminomethyl)phenyl]propanamide
CID 46439306
3-[[(2R)-2-phenoxypropanoyl]amino]benzoic acid
CID 974931
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599
(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 9172441
(2R)-N-(4-acetamidophenyl)-2-(4-bromophenoxy)propanamide
CID 7731961
3-[2-(4-methylphenoxy)propanoylamino]-N-(3-methylphenyl)benzamide
CID 43877477
N-(4-anilinophenyl)-2-(4-bromophenoxy)propanamide
CID 2953787
N,N-dimethyl-3-[2-(methylamino)propanoylamino]benzamide
CID 62637299

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide (CID 30378577) is 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide is C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is CHTPXWDXBIHFCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12(24-16-9-7-14(19)8-10-16)17(22)20-15-6-4-5-13(11-15)18(23)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide?
3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 391.27 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 30378577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).