N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

C28H37N3O3 — CID 44590584

IUPACN-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCOc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H37N3O3/c1-34-25-12-10-21(11-13-25)20-27(32)29-24-14-17-31(18-15-24)19-16-26(22-6-3-2-4-7-22)30-28(33)23-8-5-9-23/h2-4,6-7,10-13,23-24,26H,5,8-9,14-20H2,1H3,(H,29,32)(H,30,33)/t26-/m0/s1
InChIKeyASIKSLWAHFCDDC-SANMLTNESA-N
MW463.62 g/mol
LogP3.87
Rot. Bonds10

About N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 44590584) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
PubChem CID44590584
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCOc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H37N3O3/c1-34-25-12-10-21(11-13-25)20-27(32)29-24-14-17-31(18-15-24)19-16-26(22-6-3-2-4-7-22)30-28(33)23-8-5-9-23/h2-4,6-7,10-13,23-24,26H,5,8-9,14-20H2,1H3,(H,29,32)(H,30,33)/t26-/m0/s1
InChIKeyASIKSLWAHFCDDC-SANMLTNESA-N
XLogP3.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (CID 44590584) is N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The InChIKey is ASIKSLWAHFCDDC-SANMLTNESA-N. The full InChI is InChI=1S/C28H37N3O3/c1-34-25-12-10-21(11-13-25)20-27(32)29-24-14-17-31(18-15-24)19-16-26(22-6-3-2-4-7-22)30-28(33)23-8-5-9-23/h2-4,6-7,10-13,23-24,26H,5,8-9,14-20H2,1H3,(H,29,32)(H,30,33)/t26-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 463.62 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).