2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide

C37H42N4O3 — CID 22049038

IUPAC2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H42N4O3/c1-27(2)36(42)38-32-13-9-12-30(26-32)28-20-23-41(24-21-28)25-22-35(29-10-5-3-6-11-29)40-37(43)39-31-16-18-34(19-17-31)44-33-14-7-4-8-15-33/h3-19,26-28,35H,20-25H2,1-2H3,(H,38,42)(H2,39,40,43)
InChIKeyYLJLUKCZJKIKRZ-UHFFFAOYSA-N
MW590.77 g/mol
LogP8.21
Rot. Bonds11

About 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 22049038) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
PubChem CID22049038
Molecular FormulaC37H42N4O3
Molecular Weight590.77 g/mol
Exact Mass590.33
IUPAC Name2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H42N4O3/c1-27(2)36(42)38-32-13-9-12-30(26-32)28-20-23-41(24-21-28)25-22-35(29-10-5-3-6-11-29)40-37(43)39-31-16-18-34(19-17-31)44-33-14-7-4-8-15-33/h3-19,26-28,35H,20-25H2,1-2H3,(H,38,42)(H2,39,40,43)
InChIKeyYLJLUKCZJKIKRZ-UHFFFAOYSA-N
XLogP8.21
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
CID 58651288
N-[3-[1-[(3S)-3-(tert-butylcarbamothioylamino)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 58651275
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
2,4-difluoro-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 22048779
2,4-difluoro-N-[(1S)-3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-1-phenylpropyl]benzamide
CID 58651302
N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049169
N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89382966
N-[3-[1-[3-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049081
N-[3-[1-[6-(4-fluorophenoxy)-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048856
2-methyl-N-[3-[1-[[3-(4-methylphenoxy)phenyl]methyl]piperidin-4-yl]phenyl]propanamide
CID 16756522
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide (CID 22049038) is 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCC(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is YLJLUKCZJKIKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-27(2)36(42)38-32-13-9-12-30(26-32)28-20-23-41(24-21-28)25-22-35(29-10-5-3-6-11-29)40-37(43)39-31-16-18-34(19-17-31)44-33-14-7-4-8-15-33/h3-19,26-28,35H,20-25H2,1-2H3,(H,38,42)(H2,39,40,43).
What are the key properties of 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?
2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 590.77 g/mol, XLogP of 8.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[1-[3-[(4-phenoxyphenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 22049038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).