2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine

C31H41N3O3 — CID 16720731

IUPAC2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine
SMILESNC(N)=N[C@H](COCCCCCCCCOc1ccc(OCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C31H41N3O3/c32-31(33)34-28(23-26-13-7-5-8-14-26)25-35-21-11-3-1-2-4-12-22-36-29-17-19-30(20-18-29)37-24-27-15-9-6-10-16-27/h5-10,13-20,28H,1-4,11-12,21-25H2,(H4,32,33,34)/t28-/m0/s1
InChIKeyCVXNMHZLJQUNMQ-NDEPHWFRSA-N
MW503.69 g/mol
LogP5.89
Rot. Bonds18

About 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine

2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine (PubChem CID 16720731) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine.

Molecular Properties

Compound Name2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine
PubChem CID16720731
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine
SMILESNC(N)=N[C@H](COCCCCCCCCOc1ccc(OCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C31H41N3O3/c32-31(33)34-28(23-26-13-7-5-8-14-26)25-35-21-11-3-1-2-4-12-22-36-29-17-19-30(20-18-29)37-24-27-15-9-6-10-16-27/h5-10,13-20,28H,1-4,11-12,21-25H2,(H4,32,33,34)/t28-/m0/s1
InChIKeyCVXNMHZLJQUNMQ-NDEPHWFRSA-N
XLogP5.89
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine
CID 142204888
2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine
CID 142204937
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine?
The IUPAC name of 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine (CID 16720731) is 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine.
What is the SMILES notation for 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine?
The canonical SMILES for 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine is NC(N)=N[C@H](COCCCCCCCCOc1ccc(OCc2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine?
The InChIKey is CVXNMHZLJQUNMQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41N3O3/c32-31(33)34-28(23-26-13-7-5-8-14-26)25-35-21-11-3-1-2-4-12-22-36-29-17-19-30(20-18-29)37-24-27-15-9-6-10-16-27/h5-10,13-20,28H,1-4,11-12,21-25H2,(H4,32,33,34)/t28-/m0/s1.
What are the key properties of 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine?
2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine has a molecular weight of 503.69 g/mol, XLogP of 5.89, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-phenyl-3-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]guanidine is sourced from PubChem (CID 16720731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).