1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea

C16H22Cl2FN3O — CID 55770177

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea
SMILESCC(NC(=O)NCCN1CCCCC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2FN3O/c1-11(12-9-15(19)14(18)10-13(12)17)21-16(23)20-5-8-22-6-3-2-4-7-22/h9-11H,2-8H2,1H3,(H2,20,21,23)
InChIKeyMCGZLUIBZONUIJ-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.98
Rot. Bonds5

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 55770177) has the molecular formula C16H22Cl2FN3O and a molecular weight of 362.28 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID55770177
Molecular FormulaC16H22Cl2FN3O
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea
SMILESCC(NC(=O)NCCN1CCCCC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2FN3O/c1-11(12-9-15(19)14(18)10-13(12)17)21-16(23)20-5-8-22-6-3-2-4-7-22/h9-11H,2-8H2,1H3,(H2,20,21,23)
InChIKeyMCGZLUIBZONUIJ-UHFFFAOYSA-N
XLogP3.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 112806265
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 55922918
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8639848
1-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 9440470
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 112831895
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608
N-[2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706405
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9187328
1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(4-methoxypiperidin-1-yl)ethyl]urea
CID 71923833
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]oxane-4-carboxamide
CID 30972064

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea (CID 55770177) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea is CC(NC(=O)NCCN1CCCCC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is MCGZLUIBZONUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2FN3O/c1-11(12-9-15(19)14(18)10-13(12)17)21-16(23)20-5-8-22-6-3-2-4-7-22/h9-11H,2-8H2,1H3,(H2,20,21,23).
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 362.28 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 55770177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).