10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine

C35H46N2O2 — CID 155521705

IUPAC10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C35H46N2O2/c1-2-3-4-5-6-7-14-28-19-21-29(22-20-28)30-23-24-36-31(30)27-38-26-13-12-25-37-32-15-8-10-17-34(32)39-35-18-11-9-16-33(35)37/h8-11,15-22,30-31,36H,2-7,12-14,23-27H2,1H3/t30-,31-/m1/s1
InChIKeyNFPYDFXOCSLKJT-FIRIVFDPSA-N
MW526.77 g/mol
LogP8.78
Rot. Bonds15

About 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine

10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine (PubChem CID 155521705) has the molecular formula C35H46N2O2 and a molecular weight of 526.77 g/mol. Its IUPAC name is 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine
PubChem CID155521705
Molecular FormulaC35H46N2O2
Molecular Weight526.77 g/mol
Exact Mass526.36
IUPAC Name10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C35H46N2O2/c1-2-3-4-5-6-7-14-28-19-21-29(22-20-28)30-23-24-36-31(30)27-38-26-13-12-25-37-32-15-8-10-17-34(32)39-35-18-11-9-16-33(35)37/h8-11,15-22,30-31,36H,2-7,12-14,23-27H2,1H3/t30-,31-/m1/s1
InChIKeyNFPYDFXOCSLKJT-FIRIVFDPSA-N
XLogP8.78
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 9826726
N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
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2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598963
2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
CID 45488994
N-benzyl-N-methyl-3-phenoxazin-10-ylpropan-1-amine
CID 118724299
N-methyl-3-phenoxazin-10-yl-N-(2-phenylethyl)propan-1-amine
CID 118724307
Anticancer agent 14
CID 163198526
N-[2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 166625234
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166627682
N,N-diethyl-2-[4-[[(3S)-3-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenoxy]ethanamine
CID 166635078
2-(benzyloxy)-5-(4-methylpiperazin-1-yl)-N-phenethylbenzenamine
CID 11661320

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine?
The IUPAC name of 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine (CID 155521705) is 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine.
What is the SMILES notation for 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine?
The canonical SMILES for 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine is CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCN2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine?
The InChIKey is NFPYDFXOCSLKJT-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H46N2O2/c1-2-3-4-5-6-7-14-28-19-21-29(22-20-28)30-23-24-36-31(30)27-38-26-13-12-25-37-32-15-8-10-17-34(32)39-35-18-11-9-16-33(35)37/h8-11,15-22,30-31,36H,2-7,12-14,23-27H2,1H3/t30-,31-/m1/s1.
What are the key properties of 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine?
10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine has a molecular weight of 526.77 g/mol, XLogP of 8.78, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine is sourced from PubChem (CID 155521705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).