3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea

C17H26ClN3O2 — CID 97228493

IUPAC3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea
SMILESCOCc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C17H26ClN3O2/c1-12-10-20(2)9-8-16(12)21(3)17(22)19-15-7-5-6-14(18)13(15)11-23-4/h5-7,12,16H,8-11H2,1-4H3,(H,19,22)/t12-,16-/m0/s1
InChIKeyNRGAPCKDVPXHPV-LRDDRELGSA-N
MW339.87 g/mol
LogP3.29
Rot. Bonds4

About 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea

3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea (PubChem CID 97228493) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea
PubChem CID97228493
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea
SMILESCOCc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C17H26ClN3O2/c1-12-10-20(2)9-8-16(12)21(3)17(22)19-15-7-5-6-14(18)13(15)11-23-4/h5-7,12,16H,8-11H2,1-4H3,(H,19,22)/t12-,16-/m0/s1
InChIKeyNRGAPCKDVPXHPV-LRDDRELGSA-N
XLogP3.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
CID 95784313
1-(1,3-dimethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-methylurea
CID 86768670
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 71847774
(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 97084478
3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598763
1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 95784312
N-[3-chloro-2-(methoxymethyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 167851785
1-methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-phenylmethoxyphenyl)urea
CID 72928602
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
CID 99849044
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
CID 124856814
1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 97099748

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea (CID 97228493) is 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea is COCc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCN(C)C[C@@H]1C.
What is the InChIKey of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
The InChIKey is NRGAPCKDVPXHPV-LRDDRELGSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-12-10-20(2)9-8-16(12)21(3)17(22)19-15-7-5-6-14(18)13(15)11-23-4/h5-7,12,16H,8-11H2,1-4H3,(H,19,22)/t12-,16-/m0/s1.
What are the key properties of 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea?
3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea has a molecular weight of 339.87 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(methoxymethyl)phenyl]-1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methylurea is sourced from PubChem (CID 97228493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).