1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea

C22H29N3O2 — CID 112974029

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1cc(C)cc(OCCNC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H29N3O2/c1-17-14-18(2)16-21(15-17)27-13-10-23-22(26)24-19-6-8-20(9-7-19)25-11-4-3-5-12-25/h6-9,14-16H,3-5,10-13H2,1-2H3,(H2,23,24,26)
InChIKeyPOYBCPCIUCSXHV-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.49
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 112974029) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID112974029
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1cc(C)cc(OCCNC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C22H29N3O2/c1-17-14-18(2)16-21(15-17)27-13-10-23-22(26)24-19-6-8-20(9-7-19)25-11-4-3-5-12-25/h6-9,14-16H,3-5,10-13H2,1-2H3,(H2,23,24,26)
InChIKeyPOYBCPCIUCSXHV-UHFFFAOYSA-N
XLogP4.49
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
1-[2-(3-fluorophenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112970406
1-(4-piperidin-1-ylphenyl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975907
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108882485
1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
CID 47039732
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037
N-[4-(azepan-1-yl)phenyl]-2-[(4-methoxyphenyl)carbamoylamino]acetamide
CID 17463645
3-(3,4-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 55573308
1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112973086
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-naphthalen-2-yloxyethyl)urea
CID 154773806

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea (CID 112974029) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea is Cc1cc(C)cc(OCCNC(=O)Nc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is POYBCPCIUCSXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17-14-18(2)16-21(15-17)27-13-10-23-22(26)24-19-6-8-20(9-7-19)25-11-4-3-5-12-25/h6-9,14-16H,3-5,10-13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 367.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 112974029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).