[1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate

C31H30N2O5 — CID 70082649

IUPAC[1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate
SMILESCOc1ccccc1OCCNCC(COc1cccc2c1[nH]c1ccccc12)OC(=O)c1ccccc1
InChIInChI=1S/C31H30N2O5/c1-35-27-15-7-8-16-28(27)36-19-18-32-20-23(38-31(34)22-10-3-2-4-11-22)21-37-29-17-9-13-25-24-12-5-6-14-26(24)33-30(25)29/h2-17,23,32-33H,18-21H2,1H3
InChIKeyPHRAOPFMRYVZQW-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.60
Rot. Bonds12

About [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate

[1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate (PubChem CID 70082649) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate
PubChem CID70082649
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name[1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate
SMILESCOc1ccccc1OCCNCC(COc1cccc2c1[nH]c1ccccc12)OC(=O)c1ccccc1
InChIInChI=1S/C31H30N2O5/c1-35-27-15-7-8-16-28(27)36-19-18-32-20-23(38-31(34)22-10-3-2-4-11-22)21-37-29-17-9-13-25-24-12-5-6-14-26(24)33-30(25)29/h2-17,23,32-33H,18-21H2,1H3
InChIKeyPHRAOPFMRYVZQW-UHFFFAOYSA-N
XLogP5.60
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.60
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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Related Compounds

[1-(9H-carbazol-1-yloxy)-3-[[2-(2-methoxyphenoxy)-3-phenylpropyl]amino]propan-2-yl] benzoate
CID 70083700
1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-one
CID 171380184
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;propan-2-ol;hydrobromide
CID 11376246
1-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propyl]-9H-carbazol-4-ol
CID 54007436
1-(9H-carbazol-1-yloxy)-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 70083257
methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate
CID 103492017
2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propanamide
CID 106174794
methyl 4-[(Z)-2-(9H-carbazol-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 87893026
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propan-2-ol
CID 95162870
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol
CID 5235392

Frequently Asked Questions

What is the IUPAC name of [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate?
The IUPAC name of [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate (CID 70082649) is [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate.
What is the SMILES notation for [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate?
The canonical SMILES for [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate is COc1ccccc1OCCNCC(COc1cccc2c1[nH]c1ccccc12)OC(=O)c1ccccc1.
What is the InChIKey of [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate?
The InChIKey is PHRAOPFMRYVZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-35-27-15-7-8-16-28(27)36-19-18-32-20-23(38-31(34)22-10-3-2-4-11-22)21-37-29-17-9-13-25-24-12-5-6-14-26(24)33-30(25)29/h2-17,23,32-33H,18-21H2,1H3.
What are the key properties of [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate?
[1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate has a molecular weight of 510.59 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-carbazol-1-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl] benzoate is sourced from PubChem (CID 70082649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).