N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide

C28H30N4O3 — CID 44574759

IUPACN-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide
SMILESO=C(Cc1nccn1-c1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C28H30N4O3/c33-25(21-35-26-9-5-2-6-10-26)20-29-16-15-22-11-13-23(14-12-22)31-28(34)19-27-30-17-18-32(27)24-7-3-1-4-8-24/h1-14,17-18,25,29,33H,15-16,19-21H2,(H,31,34)/t25-/m0/s1
InChIKeyCVVCQJIRZFNQJV-VWLOTQADSA-N
MW470.57 g/mol
LogP3.63
Rot. Bonds12

About N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide

N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide (PubChem CID 44574759) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide
PubChem CID44574759
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC NameN-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide
SMILESO=C(Cc1nccn1-c1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C28H30N4O3/c33-25(21-35-26-9-5-2-6-10-26)20-29-16-15-22-11-13-23(14-12-22)31-28(34)19-27-30-17-18-32(27)24-7-3-1-4-8-24/h1-14,17-18,25,29,33H,15-16,19-21H2,(H,31,34)/t25-/m0/s1
InChIKeyCVVCQJIRZFNQJV-VWLOTQADSA-N
XLogP3.63
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide?
The IUPAC name of N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide (CID 44574759) is N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide.
What is the SMILES notation for N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide?
The canonical SMILES for N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide is O=C(Cc1nccn1-c1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide?
The InChIKey is CVVCQJIRZFNQJV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N4O3/c33-25(21-35-26-9-5-2-6-10-26)20-29-16-15-22-11-13-23(14-12-22)31-28(34)19-27-30-17-18-32(27)24-7-3-1-4-8-24/h1-14,17-18,25,29,33H,15-16,19-21H2,(H,31,34)/t25-/m0/s1.
What are the key properties of N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide?
N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide has a molecular weight of 470.57 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-(1-phenylimidazol-2-yl)acetamide is sourced from PubChem (CID 44574759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).