1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea

C16H25N3O2 — CID 95784313

IUPAC1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
SMILESCOc1ccccc1NC(=O)N(C)[C@H]1CCN(C)C[C@H]1C
InChIInChI=1S/C16H25N3O2/c1-12-11-18(2)10-9-14(12)19(3)16(20)17-13-7-5-6-8-15(13)21-4/h5-8,12,14H,9-11H2,1-4H3,(H,17,20)/t12-,14+/m1/s1
InChIKeyPNTWTPJNUNZLEA-OCCSQVGLSA-N
MW291.39 g/mol
LogP2.50
Rot. Bonds3

About 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea

1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea (PubChem CID 95784313) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
PubChem CID95784313
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
SMILESCOc1ccccc1NC(=O)N(C)[C@H]1CCN(C)C[C@H]1C
InChIInChI=1S/C16H25N3O2/c1-12-11-18(2)10-9-14(12)19(3)16(20)17-13-7-5-6-8-15(13)21-4/h5-8,12,14H,9-11H2,1-4H3,(H,17,20)/t12-,14+/m1/s1
InChIKeyPNTWTPJNUNZLEA-OCCSQVGLSA-N
XLogP2.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dimethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-methylurea
CID 86768670
3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea
CID 97228493
3-(2-methoxyphenyl)-1-methyl-1-[(3R)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]urea
CID 95980253
1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 97099748
1-methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-phenylmethoxyphenyl)urea
CID 72928602
1-(1,3-dimethylpiperidin-4-yl)-1-methyl-3-(3-phenoxybutan-2-yl)urea
CID 75425276
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
3-(2,6-dimethoxyphenyl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108867823
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
CID 99849044
1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 95784312
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 71847774
1-(2-methoxyphenyl)-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 40636375

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea (CID 95784313) is 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea is COc1ccccc1NC(=O)N(C)[C@H]1CCN(C)C[C@H]1C.
What is the InChIKey of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea?
The InChIKey is PNTWTPJNUNZLEA-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-11-18(2)10-9-14(12)19(3)16(20)17-13-7-5-6-8-15(13)21-4/h5-8,12,14H,9-11H2,1-4H3,(H,17,20)/t12-,14+/m1/s1.
What are the key properties of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea?
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea has a molecular weight of 291.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 95784313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).