CID 136872538

C29H28BNO2P+ — CID 136872538

IUPAC—
SMILES[B][P+](CC(=O)N(Cc1ccccc1)[C@@H](CO)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28BNO2P/c30-34(26-17-9-3-10-18-26,27-19-11-4-12-20-27)23-29(33)31(21-24-13-5-1-6-14-24)28(22-32)25-15-7-2-8-16-25/h1-20,28,32H,21-23H2/q+1/t28-/m0/s1
InChIKeyDMCGRCQTHHYEGD-NDEPHWFRSA-N
MW464.33 g/mol
LogP4.50
Rot. Bonds9

About CID 136872538

CID 136872538 (PubChem CID 136872538) has the molecular formula C29H28BNO2P+ and a molecular weight of 464.33 g/mol.

Molecular Properties

Compound NameCID 136872538
PubChem CID136872538
Molecular FormulaC29H28BNO2P+
Molecular Weight464.33 g/mol
Exact Mass464.19
IUPAC Name—
SMILES[B][P+](CC(=O)N(Cc1ccccc1)[C@@H](CO)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28BNO2P/c30-34(26-17-9-3-10-18-26,27-19-11-4-12-20-27)23-29(33)31(21-24-13-5-1-6-14-24)28(22-32)25-15-7-2-8-16-25/h1-20,28,32H,21-23H2/q+1/t28-/m0/s1
InChIKeyDMCGRCQTHHYEGD-NDEPHWFRSA-N
XLogP4.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 11748505
(3S)-N-benzyl-3-diethoxyphosphoryl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 101089814
(E)-N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpent-2-enamide
CID 101089812
(2R)-2-[amino(benzyl)amino]-2-phenylethanol
CID 15856855
2-[benzyl(methyl)amino]-1-phenylethanol;2-[benzyl(methyl)amino]-2-phenylethanol
CID 110192818
methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
CID 44668557
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-2-phenylethanol
CID 11314906
(3S)-3-(dibenzylamino)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 11179393
(2R)-2-[amino(methyl)amino]-2-phenylethanol
CID 11693961
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
(2R)-2-(dimethylamino)-2-phenylethanol
CID 10888273

Frequently Asked Questions

What is the IUPAC name of CID 136872538?
The IUPAC name of CID 136872538 (CID 136872538) is not available.
What is the SMILES notation for CID 136872538?
The canonical SMILES for CID 136872538 is [B][P+](CC(=O)N(Cc1ccccc1)[C@@H](CO)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 136872538?
The InChIKey is DMCGRCQTHHYEGD-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28BNO2P/c30-34(26-17-9-3-10-18-26,27-19-11-4-12-20-27)23-29(33)31(21-24-13-5-1-6-14-24)28(22-32)25-15-7-2-8-16-25/h1-20,28,32H,21-23H2/q+1/t28-/m0/s1.
What are the key properties of CID 136872538?
CID 136872538 has a molecular weight of 464.33 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136872538 is sourced from PubChem (CID 136872538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).