CID 172583864

C18H27B2NO6 — CID 172583864

IUPAC—
SMILES[B]C([B])(O)N(CCC(O)c1cccc(OCC2CCCCC2)c1)C(O)(O)O
InChIInChI=1S/C18H27B2NO6/c19-17(20,23)21(18(24,25)26)10-9-16(22)14-7-4-8-15(11-14)27-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,22-26H,1-3,5-6,9-10,12H2
InChIKeyZOSOTOGKVCWVCT-UHFFFAOYSA-N
MW375.04 g/mol
LogP-0.10
Rot. Bonds9

About CID 172583864

CID 172583864 (PubChem CID 172583864) has the molecular formula C18H27B2NO6 and a molecular weight of 375.04 g/mol.

Molecular Properties

Compound NameCID 172583864
PubChem CID172583864
Molecular FormulaC18H27B2NO6
Molecular Weight375.04 g/mol
Exact Mass375.20
IUPAC Name—
SMILES[B]C([B])(O)N(CCC(O)c1cccc(OCC2CCCCC2)c1)C(O)(O)O
InChIInChI=1S/C18H27B2NO6/c19-17(20,23)21(18(24,25)26)10-9-16(22)14-7-4-8-15(11-14)27-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,22-26H,1-3,5-6,9-10,12H2
InChIKeyZOSOTOGKVCWVCT-UHFFFAOYSA-N
XLogP-0.10
TPSA113.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.04
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 172583865
CID 172583865
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
3-[bis(trifluoromethyl)amino]-1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]propan-1-ol
CID 172583895
(1R)-1-[3-(cyclohexylmethoxy)phenyl]-5-iminohexan-1-ol
CID 157299159
(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
CID 58027593
1-[3-(cyclohexylmethoxy)phenyl]-3-iminobutan-1-ol
CID 87693184
(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol
CID 130347435
(S)-[3-(cyclohexylmethoxy)phenyl]-[(2R)-oxiran-2-yl]methanol
CID 87354283
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
cis-(1R,3S)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol
CID 25256210
(1R,2R)-2-(aminomethyl)-1-[3-(cyclohexylmethoxy)phenyl]pentan-1-ol
CID 174358586

Frequently Asked Questions

What is the IUPAC name of CID 172583864?
The IUPAC name of CID 172583864 (CID 172583864) is not available.
What is the SMILES notation for CID 172583864?
The canonical SMILES for CID 172583864 is [B]C([B])(O)N(CCC(O)c1cccc(OCC2CCCCC2)c1)C(O)(O)O.
What is the InChIKey of CID 172583864?
The InChIKey is ZOSOTOGKVCWVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27B2NO6/c19-17(20,23)21(18(24,25)26)10-9-16(22)14-7-4-8-15(11-14)27-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,22-26H,1-3,5-6,9-10,12H2.
What are the key properties of CID 172583864?
CID 172583864 has a molecular weight of 375.04 g/mol, XLogP of -0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172583864 is sourced from PubChem (CID 172583864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).