N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide

C13H18BrN3O2 — CID 113000579

IUPACN-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
SMILESCc1ccc(NC(=O)CNC(=O)NC(C)C)c(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-8(2)16-13(19)15-7-12(18)17-11-5-4-9(3)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyMOSPGOXBMKSBBQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.40
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide

N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide (PubChem CID 113000579) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
PubChem CID113000579
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
SMILESCc1ccc(NC(=O)CNC(=O)NC(C)C)c(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-8(2)16-13(19)15-7-12(18)17-11-5-4-9(3)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyMOSPGOXBMKSBBQ-UHFFFAOYSA-N
XLogP2.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 78760934
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
CID 82124662
1-(2-bromo-5-methylphenyl)-3-propan-2-ylurea
CID 82706454
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 113000562
N-(2-bromo-4-methylphenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 24507143
N-(2-bromo-4-methylphenyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918532
N-(2-bromo-4-methylphenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9307050

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide (CID 113000579) is N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide is Cc1ccc(NC(=O)CNC(=O)NC(C)C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide?
The InChIKey is MOSPGOXBMKSBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8(2)16-13(19)15-7-12(18)17-11-5-4-9(3)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide?
N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide has a molecular weight of 328.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide is sourced from PubChem (CID 113000579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).