4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide

C18H26BrN3O3 — CID 51947951

IUPAC4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCN(CC)C(=O)CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O3/c1-4-22(5-2)16(23)7-6-12-20-17(24)13(3)21-18(25)14-8-10-15(19)11-9-14/h8-11,13H,4-7,12H2,1-3H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyGOWABORABYYIGM-ZDUSSCGKSA-N
MW412.33 g/mol
LogP2.33
Rot. Bonds9

About 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 51947951) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID51947951
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Name4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCN(CC)C(=O)CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O3/c1-4-22(5-2)16(23)7-6-12-20-17(24)13(3)21-18(25)14-8-10-15(19)11-9-14/h8-11,13H,4-7,12H2,1-3H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyGOWABORABYYIGM-ZDUSSCGKSA-N
XLogP2.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 25471623
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108571340
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119408578
6-bromo-N-[1-(ethylamino)-1-oxopropan-2-yl]naphthalene-2-carboxamide
CID 115283084
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide (CID 51947951) is 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide is CCN(CC)C(=O)CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is GOWABORABYYIGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-4-22(5-2)16(23)7-6-12-20-17(24)13(3)21-18(25)14-8-10-15(19)11-9-14/h8-11,13H,4-7,12H2,1-3H3,(H,20,24)(H,21,25)/t13-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 412.33 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[[4-(diethylamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 51947951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).