CID 140748160

C46H55B2N4O6 — CID 140748160

IUPAC—
SMILESCN(Cc1ccc(CN(C)C(=O)c2ccc(C(=O)N(C)Cc3ccc(CN(C)Cc4ccccc4B(O)O)cc3)cc2C(C)(C)C)cc1)Cc1ccccc1O[B]O
InChIInChI=1S/C46H55B2N4O6/c1-46(2,3)41-26-37(44(53)51(6)29-35-20-16-33(17-21-35)27-49(4)31-38-12-8-10-14-42(38)48(56)57)24-25-40(41)45(54)52(7)30-36-22-18-34(19-23-36)28-50(5)32-39-13-9-11-15-43(39)58-47-55/h8-26,55-57H,27-32H2,1-7H3
InChIKeyUAZXAVGXJKOZCY-UHFFFAOYSA-N
MW781.59 g/mol
LogP5.38
Rot. Bonds17

About CID 140748160

CID 140748160 (PubChem CID 140748160) has the molecular formula C46H55B2N4O6 and a molecular weight of 781.59 g/mol.

Molecular Properties

Compound NameCID 140748160
PubChem CID140748160
Molecular FormulaC46H55B2N4O6
Molecular Weight781.59 g/mol
Exact Mass781.43
IUPAC Name—
SMILESCN(Cc1ccc(CN(C)C(=O)c2ccc(C(=O)N(C)Cc3ccc(CN(C)Cc4ccccc4B(O)O)cc3)cc2C(C)(C)C)cc1)Cc1ccccc1O[B]O
InChIInChI=1S/C46H55B2N4O6/c1-46(2,3)41-26-37(44(53)51(6)29-35-20-16-33(17-21-35)27-49(4)31-38-12-8-10-14-42(38)48(56)57)24-25-40(41)45(54)52(7)30-36-22-18-34(19-23-36)28-50(5)32-39-13-9-11-15-43(39)58-47-55/h8-26,55-57H,27-32H2,1-7H3
InChIKeyUAZXAVGXJKOZCY-UHFFFAOYSA-N
XLogP5.38
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.59
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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3-(2,2-dimethylpropyl)-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
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N-[(4-fluorophenyl)methyl]-N-methyl-3,4-dipropoxybenzamide
CID 55358457
4-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 63213175
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
4-amino-N-benzyl-3-methoxy-N-methylbenzamide
CID 104782312
4-[[[2-(cyclopropylmethoxy)benzoyl]-methylamino]methyl]benzoic acid
CID 119225982
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
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methyl 4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of CID 140748160?
The IUPAC name of CID 140748160 (CID 140748160) is not available.
What is the SMILES notation for CID 140748160?
The canonical SMILES for CID 140748160 is CN(Cc1ccc(CN(C)C(=O)c2ccc(C(=O)N(C)Cc3ccc(CN(C)Cc4ccccc4B(O)O)cc3)cc2C(C)(C)C)cc1)Cc1ccccc1O[B]O.
What is the InChIKey of CID 140748160?
The InChIKey is UAZXAVGXJKOZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55B2N4O6/c1-46(2,3)41-26-37(44(53)51(6)29-35-20-16-33(17-21-35)27-49(4)31-38-12-8-10-14-42(38)48(56)57)24-25-40(41)45(54)52(7)30-36-22-18-34(19-23-36)28-50(5)32-39-13-9-11-15-43(39)58-47-55/h8-26,55-57H,27-32H2,1-7H3.
What are the key properties of CID 140748160?
CID 140748160 has a molecular weight of 781.59 g/mol, XLogP of 5.38, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140748160 is sourced from PubChem (CID 140748160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).