[5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane

C22H29Cl2N3O3 — CID 24764466

IUPAC[5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane
SMILESC.NC(=O)Nc1cc(Cl)ccc1OCC(O)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2N3O3.CH4/c22-16-3-1-14(2-4-16)12-26-9-7-15(8-10-26)19(27)13-29-20-6-5-17(23)11-18(20)25-21(24)28;/h1-6,11,15,19,27H,7-10,12-13H2,(H3,24,25,28);1H4
InChIKeyCRJLWWGRBLPUGR-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.77
Rot. Bonds7

About [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane

[5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane (PubChem CID 24764466) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane.

Molecular Properties

Compound Name[5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane
PubChem CID24764466
Molecular FormulaC22H29Cl2N3O3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC Name[5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane
SMILESC.NC(=O)Nc1cc(Cl)ccc1OCC(O)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2N3O3.CH4/c22-16-3-1-14(2-4-16)12-26-9-7-15(8-10-26)19(27)13-29-20-6-5-17(23)11-18(20)25-21(24)28;/h1-6,11,15,19,27H,7-10,12-13H2,(H3,24,25,28);1H4
InChIKeyCRJLWWGRBLPUGR-UHFFFAOYSA-N
XLogP4.77
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 25057052
N-[4-chloro-2-[(2R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 67120191
2-[2-(carbamoylamino)-4-chlorophenoxy]acetamide
CID 141161863
1-(1-benzylpiperidin-4-yl)-2-phenoxyethanol
CID 59280139
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2,5-diethoxyphenyl)acetamide
CID 24566651
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetic acid
CID 83983228
1-benzyl-N-(5-chloro-2-ethoxyphenyl)piperidin-4-amine
CID 113232473
N-(5-chloro-2-phenoxyphenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924914
2-[2-(carbamoylamino)-4-chlorophenoxy]propanoic acid
CID 67538273
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
1-[(4-chlorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 45015995

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane?
The IUPAC name of [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane (CID 24764466) is [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane.
What is the SMILES notation for [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane?
The canonical SMILES for [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane is C.NC(=O)Nc1cc(Cl)ccc1OCC(O)C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane?
The InChIKey is CRJLWWGRBLPUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3.CH4/c22-16-3-1-14(2-4-16)12-26-9-7-15(8-10-26)19(27)13-29-20-6-5-17(23)11-18(20)25-21(24)28;/h1-6,11,15,19,27H,7-10,12-13H2,(H3,24,25,28);1H4.
What are the key properties of [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane?
[5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane has a molecular weight of 454.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxyethoxy]phenyl]urea;methane is sourced from PubChem (CID 24764466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).