1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

C21H26ClN3O — CID 108991011

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NCCc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C21H26ClN3O/c1-16-10-13-25(14-11-16)20-7-5-19(6-8-20)24-21(26)23-12-9-17-3-2-4-18(22)15-17/h2-8,15-16H,9-14H2,1H3,(H2,23,24,26)
InChIKeyHVMDDVVISOFARD-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.94
Rot. Bonds5

About 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (PubChem CID 108991011) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
PubChem CID108991011
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NCCc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C21H26ClN3O/c1-16-10-13-25(14-11-16)20-7-5-19(6-8-20)24-21(26)23-12-9-17-3-2-4-18(22)15-17/h2-8,15-16H,9-14H2,1H3,(H2,23,24,26)
InChIKeyHVMDDVVISOFARD-UHFFFAOYSA-N
XLogP4.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 113217521
1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 17380995
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
1-[2-(3-chlorophenyl)ethyl]-3-[4-(methanesulfonamido)phenyl]urea
CID 108875433
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112970683
1-(3-methoxypropyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108988147
1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112973086
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
N-[2-(3-chlorophenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109006861
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(2-phenylethylamino)acetamide
CID 108999945
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-difluorophenyl)urea
CID 108991013
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991879

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (CID 108991011) is 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is CC1CCN(c2ccc(NC(=O)NCCc3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The InChIKey is HVMDDVVISOFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-16-10-13-25(14-11-16)20-7-5-19(6-8-20)24-21(26)23-12-9-17-3-2-4-18(22)15-17/h2-8,15-16H,9-14H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea has a molecular weight of 371.91 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 108991011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).