N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane

C35H55BN2O5 — CID 144708354

IUPACN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane
SMILESCCC.COc1c(CCCB2OC(C)(C)C(C)(C)O2)ccc(C(=O)NN(CC(C)(C)C)C(=O)c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C32H47BN2O5.C3H8/c1-21-17-22(2)19-25(18-21)29(37)35(20-30(4,5)6)34-28(36)26-15-14-24(27(38-11)23(26)3)13-12-16-33-39-31(7,8)32(9,10)40-33;1-3-2/h14-15,17-19H,12-13,16,20H2,1-11H3,(H,34,36);3H2,1-2H3
InChIKeyPCRAQIDDEQAMHS-UHFFFAOYSA-N
MW594.65 g/mol
LogP7.89
Rot. Bonds8

About N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane

N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane (PubChem CID 144708354) has the molecular formula C35H55BN2O5 and a molecular weight of 594.65 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane
PubChem CID144708354
Molecular FormulaC35H55BN2O5
Molecular Weight594.65 g/mol
Exact Mass594.42
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane
SMILESCCC.COc1c(CCCB2OC(C)(C)C(C)(C)O2)ccc(C(=O)NN(CC(C)(C)C)C(=O)c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C32H47BN2O5.C3H8/c1-21-17-22(2)19-25(18-21)29(37)35(20-30(4,5)6)34-28(36)26-15-14-24(27(38-11)23(26)3)13-12-16-33-39-31(7,8)32(9,10)40-33;1-3-2/h14-15,17-19H,12-13,16,20H2,1-11H3,(H,34,36);3H2,1-2H3
InChIKeyPCRAQIDDEQAMHS-UHFFFAOYSA-N
XLogP7.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane (CID 144708354) is N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane is CCC.COc1c(CCCB2OC(C)(C)C(C)(C)O2)ccc(C(=O)NN(CC(C)(C)C)C(=O)c2cc(C)cc(C)c2)c1C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane?
The InChIKey is PCRAQIDDEQAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47BN2O5.C3H8/c1-21-17-22(2)19-25(18-21)29(37)35(20-30(4,5)6)34-28(36)26-15-14-24(27(38-11)23(26)3)13-12-16-33-39-31(7,8)32(9,10)40-33;1-3-2/h14-15,17-19H,12-13,16,20H2,1-11H3,(H,34,36);3H2,1-2H3.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane?
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane has a molecular weight of 594.65 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-3-methoxy-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide;propane is sourced from PubChem (CID 144708354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).