1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea

C21H26BrN3O3S — CID 60588428

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea
SMILESCC1CN(C(=O)c2ccc(CNC(=O)N(C)Cc3ccc(Br)s3)cc2)CC(C)O1
InChIInChI=1S/C21H26BrN3O3S/c1-14-11-25(12-15(2)28-14)20(26)17-6-4-16(5-7-17)10-23-21(27)24(3)13-18-8-9-19(22)29-18/h4-9,14-15H,10-13H2,1-3H3,(H,23,27)
InChIKeyBUEQEMXJYFPALN-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.10
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea

1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea (PubChem CID 60588428) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea
PubChem CID60588428
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea
SMILESCC1CN(C(=O)c2ccc(CNC(=O)N(C)Cc3ccc(Br)s3)cc2)CC(C)O1
InChIInChI=1S/C21H26BrN3O3S/c1-14-11-25(12-15(2)28-14)20(26)17-6-4-16(5-7-17)10-23-21(27)24(3)13-18-8-9-19(22)29-18/h4-9,14-15H,10-13H2,1-3H3,(H,23,27)
InChIKeyBUEQEMXJYFPALN-UHFFFAOYSA-N
XLogP4.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea with MolForge

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Related Compounds

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957318
1-benzyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950625
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210928
N-[(5-bromothiophen-2-yl)methyl]-4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 31792131
1-(cyclobutylmethyl)-3-[[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]urea
CID 95225967
1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110990252
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea (CID 60588428) is 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea is CC1CN(C(=O)c2ccc(CNC(=O)N(C)Cc3ccc(Br)s3)cc2)CC(C)O1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea?
The InChIKey is BUEQEMXJYFPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-14-11-25(12-15(2)28-14)20(26)17-6-4-16(5-7-17)10-23-21(27)24(3)13-18-8-9-19(22)29-18/h4-9,14-15H,10-13H2,1-3H3,(H,23,27).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea?
1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea has a molecular weight of 480.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 60588428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).