1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea

C17H22BrN3O2 — CID 87005390

IUPAC1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea
SMILESCC(CNC(=O)N(C)Cc1ccc(Br)o1)N(C)c1ccccc1
InChIInChI=1S/C17H22BrN3O2/c1-13(21(3)14-7-5-4-6-8-14)11-19-17(22)20(2)12-15-9-10-16(18)23-15/h4-10,13H,11-12H2,1-3H3,(H,19,22)
InChIKeyBXTIKPIJHGWCIB-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.71
Rot. Bonds6

About 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea

1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea (PubChem CID 87005390) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea
PubChem CID87005390
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea
SMILESCC(CNC(=O)N(C)Cc1ccc(Br)o1)N(C)c1ccccc1
InChIInChI=1S/C17H22BrN3O2/c1-13(21(3)14-7-5-4-6-8-14)11-19-17(22)20(2)12-15-9-10-16(18)23-15/h4-10,13H,11-12H2,1-3H3,(H,19,22)
InChIKeyBXTIKPIJHGWCIB-UHFFFAOYSA-N
XLogP3.71
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea
CID 86998900
3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
CID 62232100
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-naphthalen-2-ylurea
CID 78871745
3,5-dibromo-N-[(5-bromofuran-2-yl)methyl]-N-methylbenzamide
CID 107980321
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
3-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-phenylpropanamide
CID 62877834
(2S)-2-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-3-phenylpropanamide
CID 61165317
N-benzyl-2-[(5-bromofuran-2-yl)methyl-methylamino]-N-methylpropanamide
CID 86984192
methyl N-[3-[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]phenyl]carbamate
CID 87010073
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-(4-propan-2-yloxyphenyl)urea
CID 86995112
N-[(2R)-2-(N-methylanilino)propyl]cyclopropanecarboxamide
CID 94119244
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-(2-morpholin-4-yl-1-phenylethyl)urea
CID 112834693

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea (CID 87005390) is 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea is CC(CNC(=O)N(C)Cc1ccc(Br)o1)N(C)c1ccccc1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea?
The InChIKey is BXTIKPIJHGWCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-13(21(3)14-7-5-4-6-8-14)11-19-17(22)20(2)12-15-9-10-16(18)23-15/h4-10,13H,11-12H2,1-3H3,(H,19,22).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea?
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea has a molecular weight of 380.29 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-[2-(N-methylanilino)propyl]urea is sourced from PubChem (CID 87005390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).