1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea

C22H27N3O3 — CID 40743676

IUPAC1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea
SMILESCOc1ccccc1NC(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-25-13-11-22(12-14-25)15-18(16-7-3-5-9-19(16)28-22)24-21(26)23-17-8-4-6-10-20(17)27-2/h3-10,18H,11-15H2,1-2H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyYOLGDIBRUUUVFC-SFHVURJKSA-N
MW381.48 g/mol
LogP3.80
Rot. Bonds3

About 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea

1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea (PubChem CID 40743676) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea
PubChem CID40743676
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea
SMILESCOc1ccccc1NC(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-25-13-11-22(12-14-25)15-18(16-7-3-5-9-19(16)28-22)24-21(26)23-17-8-4-6-10-20(17)27-2/h3-10,18H,11-15H2,1-2H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyYOLGDIBRUUUVFC-SFHVURJKSA-N
XLogP3.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
CID 100746880
1-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-(4-sulfamoylphenyl)urea
CID 30875317
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]piperidin-1-yl]ethanone
CID 9102200
5-methyl-N-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]furan-2-carboxamide
CID 51546641
1-(1,3-dimethylpyrazol-4-yl)-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]urea
CID 124621687
1-(6-methoxypyrimidin-4-yl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylurea
CID 127815177
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 9264917
5-(4-fluorophenyl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]thiophene-2-carboxamide
CID 40863715
1-methyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-phenylpyrazole-4-carboxamide
CID 155946672
2,5,7-trimethyl-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 112841011
4-(2-acetamidoethyl)-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)benzamide
CID 47014219

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea (CID 40743676) is 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea is COc1ccccc1NC(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea?
The InChIKey is YOLGDIBRUUUVFC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-25-13-11-22(12-14-25)15-18(16-7-3-5-9-19(16)28-22)24-21(26)23-17-8-4-6-10-20(17)27-2/h3-10,18H,11-15H2,1-2H3,(H2,23,24,26)/t18-/m0/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea?
1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea has a molecular weight of 381.48 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea is sourced from PubChem (CID 40743676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).