1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C20H33N3O2 — CID 14514757

IUPAC1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCC(C)CNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-17(2)15-22-20(24)21-10-7-13-25-19-9-6-8-18(14-19)16-23-11-4-3-5-12-23/h6,8-9,14,17H,3-5,7,10-13,15-16H2,1-2H3,(H2,21,22,24)
InChIKeyBCUAVAUKFQIGNE-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.40
Rot. Bonds9

About 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514757) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514757
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESCC(C)CNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H33N3O2/c1-17(2)15-22-20(24)21-10-7-13-25-19-9-6-8-18(14-19)16-23-11-4-3-5-12-23/h6,8-9,14,17H,3-5,7,10-13,15-16H2,1-2H3,(H2,21,22,24)
InChIKeyBCUAVAUKFQIGNE-UHFFFAOYSA-N
XLogP3.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pimavanserin
CID 10071196
Roxatidine acetate
CID 5105
Roxatidine Acetate Hydrochloride
CID 56704
Roxatidine
CID 91276
N-Ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea
CID 129319
Z 300
CID 124488
1-((4-Ethoxyphenyl)methyl)dihydro-2,4(1H,3H)-pyrimidinedione
CID 150653
1-[1-(3-Methoxy-benzyl)-piperidin-4-yl]-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10547607
1-[(4-Fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride
CID 68910730
(5Z,8Z,11Z,14Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14-tetraenamide
CID 10002429
(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide
CID 162516978
3-{[methyl(3-phenoxypropyl)amino]methyl}phenyl N-methylcarbamate
CID 10860441

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514757) is 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is CC(C)CNC(=O)NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is BCUAVAUKFQIGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-17(2)15-22-20(24)21-10-7-13-25-19-9-6-8-18(14-19)16-23-11-4-3-5-12-23/h6,8-9,14,17H,3-5,7,10-13,15-16H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 347.50 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).