2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide

C28H39N3O2 — CID 16756184

IUPAC2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H39N3O2/c1-20(2)27(32)30-25-12-11-21(3)26(19-25)24-13-17-31(18-14-24)16-8-15-29-28(33)22(4)23-9-6-5-7-10-23/h5-7,9-12,19-20,22,24H,8,13-18H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1
InChIKeyNJJVZQKTUZLDJG-QFIPXVFZSA-N
MW449.64 g/mol
LogP5.08
Rot. Bonds9

About 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 16756184) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide
PubChem CID16756184
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H39N3O2/c1-20(2)27(32)30-25-12-11-21(3)26(19-25)24-13-17-31(18-14-24)16-8-15-29-28(33)22(4)23-9-6-5-7-10-23/h5-7,9-12,19-20,22,24H,8,13-18H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1
InChIKeyNJJVZQKTUZLDJG-QFIPXVFZSA-N
XLogP5.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide (CID 16756184) is 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide is Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is NJJVZQKTUZLDJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-20(2)27(32)30-25-12-11-21(3)26(19-25)24-13-17-31(18-14-24)16-8-15-29-28(33)22(4)23-9-6-5-7-10-23/h5-7,9-12,19-20,22,24H,8,13-18H2,1-4H3,(H,29,33)(H,30,32)/t22-/m0/s1.
What are the key properties of 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide?
2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 449.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-[1-[3-[[(2S)-2-phenylpropanoyl]amino]propyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 16756184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).