3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea

C20H26ClN5O2 — CID 165119742

IUPAC3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea
SMILESCO[C@H]1CCN(c2cccnn2)C[C@H]1N(C)C(=O)NCc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H26ClN5O2/c1-14-11-15(6-7-16(14)21)12-22-20(27)25(2)17-13-26(10-8-18(17)28-3)19-5-4-9-23-24-19/h4-7,9,11,17-18H,8,10,12-13H2,1-3H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyFBPOITYGQXOOSX-MSOLQXFVSA-N
MW403.91 g/mol
LogP2.87
Rot. Bonds5

About 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea

3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea (PubChem CID 165119742) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea
PubChem CID165119742
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea
SMILESCO[C@H]1CCN(c2cccnn2)C[C@H]1N(C)C(=O)NCc1ccc(Cl)c(C)c1
InChIInChI=1S/C20H26ClN5O2/c1-14-11-15(6-7-16(14)21)12-22-20(27)25(2)17-13-26(10-8-18(17)28-3)19-5-4-9-23-24-19/h4-7,9,11,17-18H,8,10,12-13H2,1-3H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyFBPOITYGQXOOSX-MSOLQXFVSA-N
XLogP2.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174344195
1-[(3R)-1-(5-aminopyridazin-3-yl)piperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119846
3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-1-methylurea
CID 165119491
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-2-pyridinyl)piperidin-3-yl]urea
CID 165119795
3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165120025
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119500
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119877
1-[(3-chloro-4-methylphenyl)methyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119858
N-[(3,4-dichlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127375
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174348265

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea?
The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea (CID 165119742) is 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea?
The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea is CO[C@H]1CCN(c2cccnn2)C[C@H]1N(C)C(=O)NCc1ccc(Cl)c(C)c1.
What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea?
The InChIKey is FBPOITYGQXOOSX-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-14-11-15(6-7-16(14)21)12-22-20(27)25(2)17-13-26(10-8-18(17)28-3)19-5-4-9-23-24-19/h4-7,9,11,17-18H,8,10,12-13H2,1-3H3,(H,22,27)/t17-,18+/m1/s1.
What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea?
3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea has a molecular weight of 403.91 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea is sourced from PubChem (CID 165119742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).