N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide

C42H44ClN3O5 — CID 140617238

About N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide

N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide (PubChem CID 140617238) has the molecular formula C42H44ClN3O5 and a molecular weight of 706.28 g/mol. Its IUPAC name is N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide
• PubChem CID: 140617238
• Molecular Formula: C42H44ClN3O5
• Molecular Weight: 706.28 g/mol
• Exact Mass: 705.30
• IUPAC Name: N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide
• SMILES: N/N=C(/N)Cc1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
• InChI: InChI=1S/C42H44ClN3O5/c43-36-22-21-34(23-35(36)24-38(44)46-45)39-41(49-27-32-17-9-3-10-18-32)42(50-28-33-19-11-4-12-20-33)40(48-26-31-15-7-2-8-16-31)37(51-39)29-47-25-30-13-5-1-6-14-30/h1-23,37,39-42H,24-29,45H2,(H2,44,46)/t37-,39+,40-,41?,42+/m1/s1
• InChIKey: XNTFURVFTUFVNI-IZFWBQOQSA-N
• XLogP: 7.53
• TPSA: 110.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.28
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide?

The IUPAC name of N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide (CID 140617238) is N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide.

What is the SMILES notation for N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide?

The canonical SMILES for N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide is N/N=C(/N)Cc1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)ccc1Cl.

What is the InChIKey of N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide?

The InChIKey is XNTFURVFTUFVNI-IZFWBQOQSA-N. The full InChI is InChI=1S/C42H44ClN3O5/c43-36-22-21-34(23-35(36)24-38(44)46-45)39-41(49-27-32-17-9-3-10-18-32)42(50-28-33-19-11-4-12-20-33)40(48-26-31-15-7-2-8-16-31)37(51-39)29-47-25-30-13-5-1-6-14-30/h1-23,37,39-42H,24-29,45H2,(H2,44,46)/t37-,39+,40-,41?,42+/m1/s1.

What are the key properties of N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide?

N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide has a molecular weight of 706.28 g/mol, XLogP of 7.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide is sourced from PubChem (CID 140617238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).