4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide

C17H21BrN4O2 — CID 96541344

IUPAC4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N(C)Cc1cc(Br)cn1C
InChIInChI=1S/C17H21BrN4O2/c1-11(21(2)10-15-8-13(18)9-22(15)3)17(24)20-14-6-4-12(5-7-14)16(19)23/h4-9,11H,10H2,1-3H3,(H2,19,23)(H,20,24)/t11-/m1/s1
InChIKeyMIXMRTPZHJCOGI-LLVKDONJSA-N
MW393.29 g/mol
LogP2.35
Rot. Bonds6

About 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide

4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide (PubChem CID 96541344) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide
PubChem CID96541344
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N(C)Cc1cc(Br)cn1C
InChIInChI=1S/C17H21BrN4O2/c1-11(21(2)10-15-8-13(18)9-22(15)3)17(24)20-14-6-4-12(5-7-14)16(19)23/h4-9,11H,10H2,1-3H3,(H2,19,23)(H,20,24)/t11-/m1/s1
InChIKeyMIXMRTPZHJCOGI-LLVKDONJSA-N
XLogP2.35
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3-fluorophenyl)methyl-methylamino]propanoylamino]benzamide
CID 17424193
4-[[(2S)-2-[(3-methoxyphenyl)methyl-methylamino]propanoyl]amino]benzamide
CID 8514410
4-[2-[(6-amino-3-pyridinyl)methyl-methylamino]propanoylamino]benzamide
CID 167951786
4-[[(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanoyl]amino]benzamide
CID 9054222
4-[[(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanoyl]amino]benzamide
CID 8767331
4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide
CID 51939505
4-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]propanoylamino]benzamide
CID 17424194
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)-methylamino]propanoylamino]benzamide
CID 166331660
4-[(3-amino-2-methylbutanoyl)amino]benzamide
CID 113416058
4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
CID 16554795
4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394
N-(4-bromophenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]propanamide
CID 55628132

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide (CID 96541344) is 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide is C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N(C)Cc1cc(Br)cn1C.
What is the InChIKey of 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide?
The InChIKey is MIXMRTPZHJCOGI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-11(21(2)10-15-8-13(18)9-22(15)3)17(24)20-14-6-4-12(5-7-14)16(19)23/h4-9,11H,10H2,1-3H3,(H2,19,23)(H,20,24)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide?
4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide has a molecular weight of 393.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]propanoyl]amino]benzamide is sourced from PubChem (CID 96541344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).