N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide

C16H22BrN3O3 — CID 120791326

IUPACN-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide
SMILESNC(C(=O)NCCNC(=O)c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C16H22BrN3O3/c17-13-3-1-2-12(10-13)15(21)19-6-7-20-16(22)14(18)11-4-8-23-9-5-11/h1-3,10-11,14H,4-9,18H2,(H,19,21)(H,20,22)
InChIKeyKZDITQIJCUZPTG-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.05
Rot. Bonds6

About N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide

N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide (PubChem CID 120791326) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide
PubChem CID120791326
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC NameN-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide
SMILESNC(C(=O)NCCNC(=O)c1cccc(Br)c1)C1CCOCC1
InChIInChI=1S/C16H22BrN3O3/c17-13-3-1-2-12(10-13)15(21)19-6-7-20-16(22)14(18)11-4-8-23-9-5-11/h1-3,10-11,14H,4-9,18H2,(H,19,21)(H,20,22)
InChIKeyKZDITQIJCUZPTG-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 120785624
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-4-chlorobenzamide;hydrochloride
CID 120785571
2-amino-N-[2-(2,6-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787345
2-amino-N-[2-(2,6-dichlorophenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789587
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
CID 119763919
2-amino-N-[2-(3-chlorophenyl)ethyl]-2-(oxan-4-yl)acetamide
CID 120784240
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
CID 120788882
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
2-amino-N-[2-(3-chlorophenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784239
3-bromo-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119765648
2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(oxan-4-yl)acetamide
CID 120785640
2-amino-N-(3-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120782660

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide (CID 120791326) is N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide is NC(C(=O)NCCNC(=O)c1cccc(Br)c1)C1CCOCC1.
What is the InChIKey of N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide?
The InChIKey is KZDITQIJCUZPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c17-13-3-1-2-12(10-13)15(21)19-6-7-20-16(22)14(18)11-4-8-23-9-5-11/h1-3,10-11,14H,4-9,18H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide?
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide has a molecular weight of 384.27 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide is sourced from PubChem (CID 120791326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).