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

C32H38N4O3 — CID 44574913

IUPAC2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide
SMILESCCCN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C32H38N4O3/c1-2-20-36(32(38)22-31-34-19-21-35(31)24-27-9-5-3-6-10-27)28-15-13-26(14-16-28)17-18-33-23-29(37)25-39-30-11-7-4-8-12-30/h3-16,19,21,29,33,37H,2,17-18,20,22-25H2,1H3/t29-/m0/s1
InChIKeyZVKJNELSVJBCTP-LJAQVGFWSA-N
MW526.68 g/mol
LogP4.49
Rot. Bonds15

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

2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide (PubChem CID 44574913) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide
PubChem CID44574913
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide
SMILESCCCN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C32H38N4O3/c1-2-20-36(32(38)22-31-34-19-21-35(31)24-27-9-5-3-6-10-27)28-15-13-26(14-16-28)17-18-33-23-29(37)25-39-30-11-7-4-8-12-30/h3-16,19,21,29,33,37H,2,17-18,20,22-25H2,1H3/t29-/m0/s1
InChIKeyZVKJNELSVJBCTP-LJAQVGFWSA-N
XLogP4.49
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
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 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide?
The IUPAC name of 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide (CID 44574913) is 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide.
What is the SMILES notation for 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide?
The canonical SMILES for 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide is CCCN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CCNC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide?
The InChIKey is ZVKJNELSVJBCTP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-2-20-36(32(38)22-31-34-19-21-35(31)24-27-9-5-3-6-10-27)28-15-13-26(14-16-28)17-18-33-23-29(37)25-39-30-11-7-4-8-12-30/h3-16,19,21,29,33,37H,2,17-18,20,22-25H2,1H3/t29-/m0/s1.
What are the key properties of 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide?
2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide has a molecular weight of 526.68 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylimidazol-2-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-N-propylacetamide is sourced from PubChem (CID 44574913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).