CID 164565154

C15H24BN2O8PS — CID 164565154

IUPAC—
SMILESCC.[B]OCCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OS)c1
InChIInChI=1S/C13H18BN2O8PS.C2H6/c1-9(23-25(20,21)24-26)11-7-10(4-5-12(11)16(18)19)8-15-13(17)3-2-6-22-14;1-2/h4-5,7,9,26H,2-3,6,8H2,1H3,(H,15,17)(H,20,21);1-2H3
InChIKeyHLCAUKRHIJCNCX-UHFFFAOYSA-N
MW434.22 g/mol
LogP3.16
Rot. Bonds11

About CID 164565154

CID 164565154 (PubChem CID 164565154) has the molecular formula C15H24BN2O8PS and a molecular weight of 434.22 g/mol.

Molecular Properties

Compound NameCID 164565154
PubChem CID164565154
Molecular FormulaC15H24BN2O8PS
Molecular Weight434.22 g/mol
Exact Mass434.11
IUPAC Name—
SMILESCC.[B]OCCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OS)c1
InChIInChI=1S/C13H18BN2O8PS.C2H6/c1-9(23-25(20,21)24-26)11-7-10(4-5-12(11)16(18)19)8-15-13(17)3-2-6-22-14;1-2/h4-5,7,9,26H,2-3,6,8H2,1H3,(H,15,17)(H,20,21);1-2H3
InChIKeyHLCAUKRHIJCNCX-UHFFFAOYSA-N
XLogP3.16
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
CID 134393893
1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
CID 135196641
N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
CID 166963191
methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
CID 159186888
N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
CID 135126723
[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid
CID 162009496
1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
CID 170414011
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
CID 84552456
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
methane;N-[[4-methyl-3-(1-propan-2-yloxyethyl)phenyl]methyl]-4-propan-2-yloxybutanamide
CID 163654832
2-(2-nitrophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92672267

Frequently Asked Questions

What is the IUPAC name of CID 164565154?
The IUPAC name of CID 164565154 (CID 164565154) is not available.
What is the SMILES notation for CID 164565154?
The canonical SMILES for CID 164565154 is CC.[B]OCCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)OS)c1.
What is the InChIKey of CID 164565154?
The InChIKey is HLCAUKRHIJCNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN2O8PS.C2H6/c1-9(23-25(20,21)24-26)11-7-10(4-5-12(11)16(18)19)8-15-13(17)3-2-6-22-14;1-2/h4-5,7,9,26H,2-3,6,8H2,1H3,(H,15,17)(H,20,21);1-2H3.
What are the key properties of CID 164565154?
CID 164565154 has a molecular weight of 434.22 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164565154 is sourced from PubChem (CID 164565154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).