4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide

C20H24BrN3O2 — CID 8937317

IUPAC4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide
SMILESCN(C)C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H24BrN3O2/c1-24(2)14-18(15-6-4-3-5-7-15)23-19(25)12-13-22-20(26)16-8-10-17(21)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyNVGRRSHRCHBRJT-SFHVURJKSA-N
MW418.34 g/mol
LogP2.99
Rot. Bonds8

About 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide (PubChem CID 8937317) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide
PubChem CID8937317
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide
SMILESCN(C)C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H24BrN3O2/c1-24(2)14-18(15-6-4-3-5-7-15)23-19(25)12-13-22-20(26)16-8-10-17(21)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyNVGRRSHRCHBRJT-SFHVURJKSA-N
XLogP2.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8937316
4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide
CID 86909670
N-[2-(dimethylamino)-1-phenylethyl]-3-(phenylcarbamoylamino)propanamide
CID 24504307
4-bromo-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 24636628
4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide
CID 40790967
4-bromo-N-[2-(dimethylamino)-1-(4-fluorophenyl)ethyl]benzamide
CID 155947722
4-chloro-N-[(1R)-2-(dimethylamino)-1-phenylethyl]benzamide
CID 8936052
4-bromo-N-[3-[1-(2-methylphenyl)ethylamino]-3-oxopropyl]benzamide
CID 51149172
5-bromo-N-[2-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 8936906
4-bromo-N-[3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-oxopropyl]benzamide
CID 43003283
N-[2-(dimethylamino)-1-phenylethyl]-3-propan-2-yloxypropanamide
CID 86929497
6-bromo-N-[2-(dimethylamino)-1-phenylethyl]pyridine-3-carboxamide
CID 66462748

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide (CID 8937317) is 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide is CN(C)C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide?
The InChIKey is NVGRRSHRCHBRJT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-24(2)14-18(15-6-4-3-5-7-15)23-19(25)12-13-22-20(26)16-8-10-17(21)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)(H,23,25)/t18-/m0/s1.
What are the key properties of 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 418.34 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 8937317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).