1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea

C17H26ClN3O — CID 95706023

IUPAC1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
SMILESCC[C@H]1CCCCN1CCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H26ClN3O/c1-2-16-9-3-4-11-21(16)12-6-10-19-17(22)20-15-8-5-7-14(18)13-15/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyDDOBEKUQEFUIRQ-INIZCTEOSA-N
MW323.87 g/mol
LogP4.12
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea

1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea (PubChem CID 95706023) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
PubChem CID95706023
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
SMILESCC[C@H]1CCCCN1CCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H26ClN3O/c1-2-16-9-3-4-11-21(16)12-6-10-19-17(22)20-15-8-5-7-14(18)13-15/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H2,19,20,22)/t16-/m0/s1
InChIKeyDDOBEKUQEFUIRQ-INIZCTEOSA-N
XLogP4.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
N-(3-chlorophenyl)-3-[(2R)-2-ethylpiperidin-1-yl]propanamide
CID 684899
(2R)-2-(3-chlorophenoxy)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 94018587
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92680805
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
N-(3-chlorophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propanamide
CID 116637464
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea (CID 95706023) is 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea is CC[C@H]1CCCCN1CCCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea?
The InChIKey is DDOBEKUQEFUIRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-2-16-9-3-4-11-21(16)12-6-10-19-17(22)20-15-8-5-7-14(18)13-15/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H2,19,20,22)/t16-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea?
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea has a molecular weight of 323.87 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea is sourced from PubChem (CID 95706023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).