N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide

C20H24BrN3O2 — CID 42958138

IUPACN-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)NC(C)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H24BrN3O2/c1-13(2)19(25)24-18-9-7-15(8-10-18)12-22-20(26)23-14(3)16-5-4-6-17(21)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyQQJUXGOCPKGWGD-UHFFFAOYSA-N
MW418.34 g/mol
LogP4.60
Rot. Bonds6

About N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide

N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide (PubChem CID 42958138) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide
PubChem CID42958138
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC NameN-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)NC(C)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H24BrN3O2/c1-13(2)19(25)24-18-9-7-15(8-10-18)12-22-20(26)23-14(3)16-5-4-6-17(21)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyQQJUXGOCPKGWGD-UHFFFAOYSA-N
XLogP4.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
4-(acetamidomethyl)-N-[1-(3-bromophenyl)ethyl]benzamide
CID 46582184
1-[1-(3-bromophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 60736302
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[1-(3-bromophenyl)ethyl]-3-(3-chlorophenyl)urea
CID 60736658
1-[(4-bromophenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108899407
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
4-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]-N-methylbenzamide
CID 134006337
N-[4-[(2-methoxyethylcarbamoylamino)methyl]phenyl]-2-methylpropanamide
CID 38154617
N-[4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]phenyl]-2-methylpropanamide
CID 38157936
N-[4-[(4-bromophenyl)methylamino]phenyl]-2-methylpropanamide
CID 43230530

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide (CID 42958138) is N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(CNC(=O)NC(C)c2cccc(Br)c2)cc1.
What is the InChIKey of N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is QQJUXGOCPKGWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-13(2)19(25)24-18-9-7-15(8-10-18)12-22-20(26)23-14(3)16-5-4-6-17(21)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,25)(H2,22,23,26).
What are the key properties of N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 418.34 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-bromophenyl)ethylcarbamoylamino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 42958138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).