1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea

C28H42N4O3 — CID 10184490

IUPAC1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
SMILESCCCCCN(CCO)CC(O)CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C28H42N4O3/c1-2-3-9-16-31(19-20-33)21-25(34)22-32-17-14-24(15-18-32)29-28(35)30-27-13-8-7-12-26(27)23-10-5-4-6-11-23/h4-8,10-13,24-25,33-34H,2-3,9,14-22H2,1H3,(H2,29,30,35)
InChIKeyJOIRVHXHFVMFDZ-UHFFFAOYSA-N
MW482.67 g/mol
LogP3.78
Rot. Bonds13

About 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea

1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea (PubChem CID 10184490) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
PubChem CID10184490
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
SMILESCCCCCN(CCO)CC(O)CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C28H42N4O3/c1-2-3-9-16-31(19-20-33)21-25(34)22-32-17-14-24(15-18-32)29-28(35)30-27-13-8-7-12-26(27)23-10-5-4-6-11-23/h4-8,10-13,24-25,33-34H,2-3,9,14-22H2,1H3,(H2,29,30,35)
InChIKeyJOIRVHXHFVMFDZ-UHFFFAOYSA-N
XLogP3.78
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10159533
1-[1-(2-hydroxybutyl)piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 20598464
1-[1-[4-(ethylamino)-2-hydroxybutyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10024565
N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide
CID 10117446
1-[1-[3-(octylamino)propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10226760
(2S)-1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidine-2-carboxamide
CID 10298578
1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea
CID 10280903
1-cyclopropyl-3-(2-phenylphenyl)urea
CID 47195783
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461532
2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The IUPAC name of 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea (CID 10184490) is 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea is CCCCCN(CCO)CC(O)CN1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The InChIKey is JOIRVHXHFVMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-2-3-9-16-31(19-20-33)21-25(34)22-32-17-14-24(15-18-32)29-28(35)30-27-13-8-7-12-26(27)23-10-5-4-6-11-23/h4-8,10-13,24-25,33-34H,2-3,9,14-22H2,1H3,(H2,29,30,35).
What are the key properties of 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea has a molecular weight of 482.67 g/mol, XLogP of 3.78, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 10184490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).