3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide

C16H22BrN3O3 — CID 120788882

IUPAC3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
SMILESNC(C(=O)NCCC(=O)Nc1ccc(Br)cc1)C1CCOCC1
InChIInChI=1S/C16H22BrN3O3/c17-12-1-3-13(4-2-12)20-14(21)5-8-19-16(22)15(18)11-6-9-23-10-7-11/h1-4,11,15H,5-10,18H2,(H,19,22)(H,20,21)
InChIKeyJJSITPCSEYNIJW-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.65
Rot. Bonds6

About 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide

3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide (PubChem CID 120788882) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
PubChem CID120788882
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Name3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
SMILESNC(C(=O)NCCC(=O)Nc1ccc(Br)cc1)C1CCOCC1
InChIInChI=1S/C16H22BrN3O3/c17-12-1-3-13(4-2-12)20-14(21)5-8-19-16(22)15(18)11-6-9-23-10-7-11/h1-4,11,15H,5-10,18H2,(H,19,22)(H,20,21)
InChIKeyJJSITPCSEYNIJW-UHFFFAOYSA-N
XLogP1.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(4-bromoanilino)-2-oxoethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120788785
N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide
CID 120785588
2-amino-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2-(oxan-4-yl)acetamide
CID 120800496
methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate
CID 120785396
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-propylpropanamide;hydrochloride
CID 120789495
4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide
CID 120926411
N-[4-(acetamidomethyl)phenyl]-2-amino-2-(oxan-4-yl)acetamide
CID 120792716
3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide
CID 119739151
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-propylbenzamide;hydrochloride
CID 120788869
4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride
CID 120926410
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide
CID 120791326
3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide;hydrochloride
CID 119739150

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide?
The IUPAC name of 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide (CID 120788882) is 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide?
The canonical SMILES for 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide is NC(C(=O)NCCC(=O)Nc1ccc(Br)cc1)C1CCOCC1.
What is the InChIKey of 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide?
The InChIKey is JJSITPCSEYNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c17-12-1-3-13(4-2-12)20-14(21)5-8-19-16(22)15(18)11-6-9-23-10-7-11/h1-4,11,15H,5-10,18H2,(H,19,22)(H,20,21).
What are the key properties of 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide?
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide has a molecular weight of 384.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 120788882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).