1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea

C19H31N3O2 — CID 125441547

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea
SMILESCc1ccc(C)c(OCCCN(C)C(=O)N[C@H]2CCCN(C)C2)c1
InChIInChI=1S/C19H31N3O2/c1-15-8-9-16(2)18(13-15)24-12-6-11-22(4)19(23)20-17-7-5-10-21(3)14-17/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,20,23)/t17-/m0/s1
InChIKeyPUKSOFOHYFQAPM-KRWDZBQOSA-N
MW333.48 g/mol
LogP2.81
Rot. Bonds6

About 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea

1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea (PubChem CID 125441547) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea
PubChem CID125441547
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea
SMILESCc1ccc(C)c(OCCCN(C)C(=O)N[C@H]2CCCN(C)C2)c1
InChIInChI=1S/C19H31N3O2/c1-15-8-9-16(2)18(13-15)24-12-6-11-22(4)19(23)20-17-7-5-10-21(3)14-17/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,20,23)/t17-/m0/s1
InChIKeyPUKSOFOHYFQAPM-KRWDZBQOSA-N
XLogP2.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575112
3-(2,5-dimethylphenoxy)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 71893149
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169
N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-[(3R)-oxan-3-yl]acetamide
CID 126453786
N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-[(3S)-oxan-3-yl]acetamide
CID 126453785
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 124593638
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
3-amino-N-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 131911189
1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
CID 61295726
N-cyclopentyl-2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 78786673
2-[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]-N-[3-(2,5-dimethylphenoxy)propyl]-N-methylacetamide
CID 97149351

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea (CID 125441547) is 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea is Cc1ccc(C)c(OCCCN(C)C(=O)N[C@H]2CCCN(C)C2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea?
The InChIKey is PUKSOFOHYFQAPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-15-8-9-16(2)18(13-15)24-12-6-11-22(4)19(23)20-17-7-5-10-21(3)14-17/h8-9,13,17H,5-7,10-12,14H2,1-4H3,(H,20,23)/t17-/m0/s1.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea?
1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea has a molecular weight of 333.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]-1-methyl-3-[(3S)-1-methylpiperidin-3-yl]urea is sourced from PubChem (CID 125441547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).