N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide

C28H39N5O3 — CID 10117446

IUPACN-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(CC(O)CN2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)C1
InChIInChI=1S/C28H39N5O3/c1-21(34)31(2)24-14-17-33(18-24)20-25(35)19-32-15-12-23(13-16-32)29-28(36)30-27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-11,23-25,35H,12-20H2,1-2H3,(H2,29,30,36)
InChIKeyFGARZELQPFZNRX-UHFFFAOYSA-N
MW493.65 g/mol
LogP2.85
Rot. Bonds8

About N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 10117446) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID10117446
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC NameN-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(CC(O)CN2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)C1
InChIInChI=1S/C28H39N5O3/c1-21(34)31(2)24-14-17-33(18-24)20-25(35)19-32-15-12-23(13-16-32)29-28(36)30-27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-11,23-25,35H,12-20H2,1-2H3,(H2,29,30,36)
InChIKeyFGARZELQPFZNRX-UHFFFAOYSA-N
XLogP2.85
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-hydroxybutyl)piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 20598464
1-[1-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10159533
1-[1-[4-(ethylamino)-2-hydroxybutyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10024565
(2S)-1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidine-2-carboxamide
CID 10298578
1-[1-[2-hydroxy-3-[2-hydroxyethyl(pentyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10184490
1-cyclopropyl-3-(2-phenylphenyl)urea
CID 47195783
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882
1-[1-[3-(octylamino)propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10226760
1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea
CID 10280903
1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461532
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832
1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 11342445

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide (CID 10117446) is N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(CC(O)CN2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)C1.
What is the InChIKey of N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is FGARZELQPFZNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-21(34)31(2)24-14-17-33(18-24)20-25(35)19-32-15-12-23(13-16-32)29-28(36)30-27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-11,23-25,35H,12-20H2,1-2H3,(H2,29,30,36).
What are the key properties of N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 493.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 10117446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).