6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H44N2O4 — CID 66627510

IUPAC6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCOCCCNCCOc1ccc(CC(C)Nc2cc(OC)ccc2C2CCc3cc(O)ccc3C2)cc1
InChIInChI=1S/C33H44N2O4/c1-4-38-18-5-16-34-17-19-39-30-12-6-25(7-13-30)20-24(2)35-33-23-31(37-3)14-15-32(33)28-9-8-27-22-29(36)11-10-26(27)21-28/h6-7,10-15,22-24,28,34-36H,4-5,8-9,16-21H2,1-3H3
InChIKeyNIDFQGSAPKMWOC-UHFFFAOYSA-N
MW532.73 g/mol
LogP6.11
Rot. Bonds15

About 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627510) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID66627510
Molecular FormulaC33H44N2O4
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Name6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCOCCCNCCOc1ccc(CC(C)Nc2cc(OC)ccc2C2CCc3cc(O)ccc3C2)cc1
InChIInChI=1S/C33H44N2O4/c1-4-38-18-5-16-34-17-19-39-30-12-6-25(7-13-30)20-24(2)35-33-23-31(37-3)14-15-32(33)28-9-8-27-22-29(36)11-10-26(27)21-28/h6-7,10-15,22-24,28,34-36H,4-5,8-9,16-21H2,1-3H3
InChIKeyNIDFQGSAPKMWOC-UHFFFAOYSA-N
XLogP6.11
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.11
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 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627510) is 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCOCCCNCCOc1ccc(CC(C)Nc2cc(OC)ccc2C2CCc3cc(O)ccc3C2)cc1.
What is the InChIKey of 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is NIDFQGSAPKMWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-4-38-18-5-16-34-17-19-39-30-12-6-25(7-13-30)20-24(2)35-33-23-31(37-3)14-15-32(33)28-9-8-27-22-29(36)11-10-26(27)21-28/h6-7,10-15,22-24,28,34-36H,4-5,8-9,16-21H2,1-3H3.
What are the key properties of 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 532.73 g/mol, XLogP of 6.11, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[4-[2-(3-ethoxypropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).