3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide

C16H21BrN4O2 — CID 71551040

IUPAC3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H21BrN4O2/c1-11(2)8-14(16(23)21(4)20(3)10-18)19-15(22)12-6-5-7-13(17)9-12/h5-7,9,11,14H,8H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyOFMCMEIBGCSICG-AWEZNQCLSA-N
MW381.27 g/mol
LogP2.38
Rot. Bonds6

About 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide

3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 71551040) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID71551040
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H21BrN4O2/c1-11(2)8-14(16(23)21(4)20(3)10-18)19-15(22)12-6-5-7-13(17)9-12/h5-7,9,11,14H,8H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyOFMCMEIBGCSICG-AWEZNQCLSA-N
XLogP2.38
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 7314882
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
CID 71550994
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
CID 87953602
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
CID 50994142
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide
CID 54138121
3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide
CID 86160996
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-4-methylpentanoic acid
CID 119188321
3-bromo-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide
CID 103706839
N-[(2R)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 90820866

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 71551040) is 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)N(C)N(C)C#N.
What is the InChIKey of 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is OFMCMEIBGCSICG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-11(2)8-14(16(23)21(4)20(3)10-18)19-15(22)12-6-5-7-13(17)9-12/h5-7,9,11,14H,8H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 381.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 71551040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).