(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide

C21H28BrNO2 — CID 7929464

IUPAC(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28BrNO2/c1-13(25-19-5-3-18(22)4-6-19)20(24)23-14(2)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13-17H,7-12H2,1-2H3,(H,23,24)/t13-,14+,15?,16?,17?,21?/m1/s1
InChIKeyJNGZSADQPPFZGQ-QZWKJPRYSA-N
MW406.36 g/mol
LogP4.94
Rot. Bonds5

About (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide

(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide (PubChem CID 7929464) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide
PubChem CID7929464
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC Name(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28BrNO2/c1-13(25-19-5-3-18(22)4-6-19)20(24)23-14(2)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13-17H,7-12H2,1-2H3,(H,23,24)/t13-,14+,15?,16?,17?,21?/m1/s1
InChIKeyJNGZSADQPPFZGQ-QZWKJPRYSA-N
XLogP4.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide
CID 55329308
N-[1-(1-adamantyl)ethyl]-2-methoxypropanamide
CID 47300282
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
(2R)-2-(4-bromophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 1293555
2-[2-(4-bromophenoxy)propanoylamino]propanoic acid
CID 18837935
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
(2R)-N-benzhydryl-2-(4-bromophenoxy)propanamide
CID 7930955
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 65451169
2-(4-bromophenoxy)-N-(4-methylcyclohexyl)propanamide
CID 18106450

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide (CID 7929464) is (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide is C[C@H](NC(=O)[C@@H](C)Oc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide?
The InChIKey is JNGZSADQPPFZGQ-QZWKJPRYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-13(25-19-5-3-18(22)4-6-19)20(24)23-14(2)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13-17H,7-12H2,1-2H3,(H,23,24)/t13-,14+,15?,16?,17?,21?/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide?
(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide has a molecular weight of 406.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 7929464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).